Results for:
chemical Classification: organic acids

(2S)-2-azaniumyl-4-methylsulfinylbutanoate

Compound Details

Synonymous names
L-methionine S-oxide
L-methionine-S-sulfoxide
Microorganism:

Yes

IUPAC name(2S)-2-azaniumyl-4-methylsulfinylbutanoate
SMILESCS(=O)CCC(C(=O)[O-])[NH3+]
InchiInChI=1S/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m0/s1
FormulaC5H11NO3S
PubChem ID1548907
Molweight165.21
LogP-3.3
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor1
Chemical Classificationorganic acids sulfur compounds carboxylic acids amines nitrogen compounds
CHEBI-ID17016
Supernatural-IDSN0303000-04

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate

Compound Details

Synonymous names
74367-34-3
Propanoic acid, 2-methyl-, 3-hydroxy-2,4,4-trimethylpentyl ester
3-Hydroxy-2,4,4-trimethylpentyl 2-methylpropanoate
(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
PROPANOICACID,2-METHYL-,3-HYDROX
2,4,4-Trimethyl-1,3-pentanediol 1-isobutyrate
SCHEMBL4671992
3-Hydroxy-2,2,4-trimethylpentyl ester of isobutanoic acid
DTXSID70881202
CHEBI:145718
3-Hydroxy-2,4,4-trimethylpentyl isobutyrate
NS00076570
3-HYDROXY-2,4,4-TRIMETHYLPENTYL-2-METHYLPROPANOATE
2-methylpropanoic acid 3-hydroxy-2,4,4-trimethylpentyl ester
Microorganism:

Yes

IUPAC name(3-hydroxy-2,4,4-trimethylpentyl) 2-methylpropanoate
SMILESCC(C)C(=O)OCC(C)C(C(C)(C)C)O
InchiInChI=1S/C12H24O3/c1-8(2)11(14)15-7-9(3)10(13)12(4,5)6/h8-10,13H,7H2,1-6H3
FormulaC12H24O3
PubChem ID551387
Molweight216.32
LogP3.1
Atoms15
Bonds6
H-bond Acceptor3
H-bond Donor1
Chemical Classificationorganic acids
CHEBI-ID145718
Supernatural-IDSN0422446

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAspergillus NigerNANACosta et al. 2016
EukaryotaCandida AlbicansNANACosta et al. 2016
EukaryotaPenicillium ChrysogenumNANACosta et al. 2016
ProkaryotaBacillus ThuringiensisKoilybayeva et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAspergillus NigerYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaCandida AlbicansYeast Glucose ChloramphenicolSPME/GCxGC-MSno
EukaryotaPenicillium ChrysogenumYeast Glucose ChloramphenicolSPME/GCxGC-MSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno


3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic Acid

Compound Details

Synonymous names
HEMATOPORPHYRIN
Haematoporphyrin
14459-29-1
Hematoporphyrin IX
Photodyn
Hematoporphyrin I
Hemoporfin
NSC 59265
NSC59265
21H,23H-Porphine-2,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
NSC-59265
3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
HP
NSC 267084
NSC-267084
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-21H,23H-porphine-2,18-dipropanoic acid
HBT6M5H379
CHEBI:36162
Hematoporphyrin_I
2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
MFCD00005077
2,4-Bis(1-hydroxyethyl)-1,3,5,8-tetramethyl-5,7-porphindipropionsaeure
1,3,5,8-Tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionic acid
7,12-Bis(1-hydroxyethyl)-2,8,13,17-tetramethyl-21H,23H-porphin-2,18-dipropionsaeure
Hematoporphyrins
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionic acid
7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-dipropanoic acid
HP (VAN)
2, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
Hamatoporphyrin
Photosan 3
1,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid
21H,18-dipropanoic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-
WLN: T D5 I5 N5-16-5 A D- I- N- AM D-N I-M N-NJ EYQ F J K2VQ O2VQ TYQ U
HpIX
EINECS 238-450-7
HAEMAPORPHYRIN
BRN 0078957
Spectrum_001204
Spectrum2_000436
Spectrum3_001110
Spectrum4_001942
Spectrum5_000763
HEMATOPORPHYRIN [MI]
HEMOPORFIN [WHO-DD]
UNII-HBT6M5H379
SCHEMBL15669
SCHEMBL15670
BSPBio_002820
KBioGR_002346
KBioSS_001684
SPBio_000452
CHEMBL317840
CHEMBL403729
SCHEMBL1649168
HEMATOPORPHYRIN [WHO-DD]
KBio2_001684
KBio2_004252
KBio2_006820
KBio3_002040
DTXSID00864508
GATIRTLNRJTHMO-AMPAVEGJSA-N
UJKPHYRXOLRVJJ-AMPAVEGJSA-N
HY-B0754
NSC267084
CCG-214649
MCULE-4681000542
SDCCGMLS-0066934.P001
2,18-Porphinedipropionic acid, 7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl- (VAN)
NCGC00185009-01
NCGC00185009-02
AS-78345
Hematoporphyrin Base CAS 14459-29-1
PD148961
A808241
SR-05000002762
J-007971
SR-05000002762-1
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionate
1,3,5,8-Tetramethyl-2,4-bis( -hydroxyethyl)porphine-6,7-dipropionic acid
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionate
1,3,5,8-Tetramethyl-2,4-bis(a-hydroxyethyl)porphine-6,7-dipropionic acid
1,3,5,8-tetramethyl-2,4-bis(alpha-hydroxyethyl)prophine-6,7-dipropionate
7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-2,18-porphinedipropionate
1,3,5,8-Tetramethyl-2,4-bis(.alpha.-hydroxyethyl)prophine-6,7-dipropionic acid
3,3'-[7,12-Bis(1-hydroxyethyl)-3,8,13,17-tetramethylporphyrin-2,18-diyl]dipropanoic acid
136752-88-0
21H,23H-PORPHINE-2,18-DIPROPANOIC ACID, 7(OR 12)-(1-HYDROXYETHYL)-12(OR 7)-(1-METHOXYETHYL)-3,8,13,17-TETRAMETHYL-
3-[(1Z,4Z,9Z,15Z)-18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,23-dihydroporphyrin-2-yl]propanoic acid
Photodyn and 8,13-Bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-21H,23H-porphine-2,18-dipropionic acid
Microorganism:

No

IUPAC name3-[18-(2-carboxyethyl)-8,13-bis(1-hydroxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(C2=CC3=NC(=CC4=NC(=CC5=C(C(=C(N5)C=C1N2)C(C)O)C)C(=C4CCC(=O)O)C)C(=C3C)CCC(=O)O)C(C)O
InchiInChI=1S/C34H38N4O6/c1-15-21(7-9-31(41)42)27-14-28-22(8-10-32(43)44)16(2)24(36-28)12-29-34(20(6)40)18(4)26(38-29)13-30-33(19(5)39)17(3)25(37-30)11-23(15)35-27/h
FormulaC34H38N4O6
PubChem ID11103
Molweight598.7
LogP2.1
Atoms44
Bonds8
H-bond Acceptor8
H-bond Donor6
Chemical Classificationalcohols organic acids carboxylic acids heterocyclic compounds nitrogen compounds
CHEBI-ID36162
Supernatural-IDSN0184183

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaPleurotus OstreatusAgriculture Research Center, Giza, EgyptHamad et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaPleurotus OstreatusGC-MSno


(2R)-2-(4-chloro-2-methylphenoxy)propanoic Acid

Compound Details

Synonymous names
Mecoprop-P
16484-77-8
(R)-Mecoprop
(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
d-Mecoprop
Duplosan KV
(+)-Mcpp
Mecoprop-P [ISO]
2M-4XP
(R)-2-(4-Chloro-2-methylphenoxy)propanoic acid
(R)-2-(4-Chloro-2-methylphenoxy)propionic acid
(R)-2-(4-chloro-o-tolyloxy)propionic acid
DTXSID3032670
CHEBI:75703
455R9M917H
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, (2R)-
(R)-2-(4-Chloro-2-methylphenoxy)propionate
Mecoprop, D-
(+)-(R)-2-(4-chloro-2-methylphenoxy)propionic acid
D(+)-Mecoprop
EINECS 240-539-0
UNII-455R9M917H
Propanoic acid, 2-(4-chloro-2-methylphenoxy)-, (R)-
IPPONJIME EKIZAI
(+)-MECOPROP
EC 240-539-0
(R)-MCPP
SCHEMBL54983
MECOPROP, (+)-
(R)-(+)-MECOPROP
Propionic acid, 2-((4-chloro-o-tolyl)oxy)-, (+)-
CHEMBL2145254
DTXCID1012670
MECOPROP (+)-FORM [MI]
Tox21_303709
NCGC00163806-01
NCGC00357025-01
Mecoprop-P 100 microg/mL in Acetonitrile
CAS-16484-77-8
CS-0251204
NS00085172
C18608
G73597
Mecoprop-P, PESTANAL(R), analytical standard
(+)-2-(4-chloro-2-methylphenoxy)propanoic acid
EN300-5398651
(+)-2-(4-Chloro-2-methylphenoxy)propionic acid
(2R)-2-(4-chloro-2-methylphenoxy)propionic acid
(+)-2-(4-CHLORO-O-TOLYLOXY)PROPIONIC ACID
J-010167
Q27145490
Z1269231761
Microorganism:

Yes

IUPAC name(2R)-2-(4-chloro-2-methylphenoxy)propanoic acid
SMILESCC1=C(C=CC(=C1)Cl)OC(C)C(=O)O
InchiInChI=1S/C10H11ClO3/c1-6-5-8(11)3-4-9(6)14-7(2)10(12)13/h3-5,7H,1-2H3,(H,12,13)/t7-/m1/s1
FormulaC10H11ClO3
PubChem ID185588
Molweight214.64
LogP3.1
Atoms14
Bonds3
H-bond Acceptor3
H-bond Donor1
Chemical Classificationbenzenoids ethers organic acids chlorides aromatic compounds carboxylic acids halogenated compounds
CHEBI-ID75703

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBurkholderia ArborisNANAZhu et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBurkholderia Arborisnutrient agar (NA) mediumUPLC-QTOF/MSno


(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic Acid

Compound Details

Synonymous names
L-Saccharopine
saccharopine
997-68-2
accharopin
epsilon-N-(L-glutar-2-yl)-L-lysine
Saccharopin
N6-(L-1,3-dicarboxypropyl)-L-lysine
WBQ73O8W32
N-(5-AMINO-5-CARBOXYPENTYL)GLUTAMIC ACID
N-[(5S)-5-amino-5-carboxypentyl]-L-glutamic acid
N-[(S)-5-Amino-5-carboxypentyl]-L-glutamic acid
L-Glutamic acid, N-[(5S)-5-amino-5-carboxypentyl]-
((S)-5-amino-5-carboxypentyl)-L-glutamic acid
N-((5S)-5-AMINO-5-CARBOXYPENTYL)-L-GLUTAMIC ACID
UNII-WBQ73O8W32
L-GLUTAMIC ACID, N-((5S)-5-AMINO-5-CARBOXYPENTYL)-
(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
(2S)-2-{[(5S)-5-amino-5-carboxypentyl]amino}pentanedioic acid
L-Saccharopin
SACCHAROPINE, L-
N-(5-amino-5-carboxypentyl)-L-glutamic acid
L-SACCHAROPINE [MI]
SCHEMBL187831
L-Glutamic acid, N-(5-amino-5-carboxypentyl)-, (S)-
CHEBI:16927
DTXSID80862507
AKOS030623049
CS-W021047
DB04207
HY-W040307
N(6)-(L-1,3-dicarboxypropyl)-L-lysine
N-(5-amino-5-carboxypentyl)-glutamic acid
NS00014873
L-N-(5-amino-5-carboxypentyl)-Glutamic acid
.EPSILON.-N-(L-GLUTAR-2-YL)-L-LYSINE
C00449
(S)-N-(5-amino-5-carboxypentyl)-L-Glutamic acid
A937066
Q3132238
2-[(5-Amino-5-carboxy-pentyl)amino]pentanedioic acid
(S)-2-((S)-5-amino-5-carboxypentylamino)pentanedioic acid
BE230516-20C4-4441-BF27-4117776E281D
Microorganism:

Yes

IUPAC name(2S)-2-[[(5S)-5-amino-5-carboxypentyl]amino]pentanedioic acid
SMILESC(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N
InchiInChI=1S/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1
FormulaC11H20N2O6
PubChem ID160556
Molweight276.29
LogP-5.5
Atoms19
Bonds11
H-bond Acceptor8
H-bond Donor5
Chemical Classificationamines organic acids nitrogen compounds carboxylic acids
CHEBI-ID16927
Supernatural-IDSN0467279-01

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaBacteroides ThetaiotaomicronNANABryant et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaBacteroides ThetaiotaomicronBrain Heart Infusion medium with 0.001% heminRP/UPLC-MS/MS (ESI+) (-ESI)no


5-(dimethylamino)benzene-1,3-dicarboxylic Acid

Compound Details

Synonymous names
5-(Dimethylamino)isophthalic acid
5-(dimethylamino)benzene-1,3-dicarboxylic acid
4861-72-7
SCHEMBL680955
LDQGLUYMXUOGRH-UHFFFAOYSA-N
AKOS018251567
F76016
1,3-Benzenedicarboxylic acid, 5-(dimethylamino)-
Microorganism:

Yes

IUPAC name5-(dimethylamino)benzene-1,3-dicarboxylic acid
SMILESCN(C)C1=CC(=CC(=C1)C(=O)O)C(=O)O
InchiInChI=1S/C10H11NO4/c1-11(2)8-4-6(9(12)13)3-7(5-8)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
FormulaC10H11NO4
PubChem ID18546576
Molweight209.2
LogP1.1
Atoms15
Bonds3
H-bond Acceptor5
H-bond Donor2
Chemical Classificationaromatic compounds amines organic acids nitrogen compounds benzenoids carboxylic acids

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


Undec-10-enoic Acid

Compound Details

Synonymous names
undecylenic acid
10-UNDECENOIC ACID
Undec-10-enoic acid
112-38-9
Undecenoic acid
Desenex
10-Hendecenoic acid
Renselin
Sevinon
Declid
10-Undecylenic acid
9-Undecylenic acid
Undecyl-10-enic acid
FEMA No. 3247
undecylenate
Kyselina undecylenova
Caswell No. 901
UNDECEN-10-ACID-1
Undecenoic acid, omega-
Undecylenic acid [JAN]
Hendecenoic acid, omega-
omega-undecenoic acid
NSC 2013
omega-hendecenoic acid
10-Henedecenoic acid
CHEBI:35045
undecelinic acid
10-Hendecenoic
10-Undecensaeure
NSC-2013
EINECS 203-965-8
n-Undecylenic acid
UNII-K3D86KJ24N
Undecen-10-saeure
Cruex
EPA Pesticide Chemical Code 085501
BRN 1762631
K3D86KJ24N
Cruex (TN)
Kyselina 9-decen-1-karboxylova
acide 10-undecylique
acido 10-undecenoico
1333-28-4
DTXSID8035001
acide 10-undecanoique
AI3-02065
NSC2013
MFCD00004442
Undecylenic acid (JAN/USP)
Undecylenic acid [USP:JAN]
DTXCID6015001
EC 203-965-8
4-02-00-01612 (Beilstein Handbook Reference)
Undesine
C11:1n-1
NCGC00159425-02
NCGC00159425-04
Undecylenic acid (USP:JAN)
UNDECYLENIC ACID (II)
UNDECYLENIC ACID [II]
UNDECENOIC ACID (MART.)
UNDECENOIC ACID [MART.]
Undecenoicacid
UNDECYLENIC ACID (USP-RS)
UNDECYLENIC ACID [USP-RS]
UNDECYLENIC ACID (EP MONOGRAPH)
UNDECYLENIC ACID [EP MONOGRAPH]
UNDECYLENIC ACID (USP MONOGRAPH)
UNDECYLENIC ACID [USP MONOGRAPH]
96451-28-4
CAS-112-38-9
Kyselina undecylenova [Czech]
10-Undecenoic acid, 98%
Kyselina 9-decen-1-karboxylova [Czech]
Desinex
Micocilen
Tobcharm
HongocuraM
HongocuraS
Antifungal Pen
undecylenic-acid
Remedy Nails
Anti-Fungal Pen
Rite Aid Fungal
Undecylenenic acid
MicocilenAntifungal
Topcare Antifungal
Antifungal Solution
Diabetic Antifungal
Anti-Fungal Liquid
Fungicure LiquidGel
10-Undecenic acid
Antifungal Nail Pen
EINECS 215-583-9
EmoniNail Antifungal
Hongocura Pinceladas
n-UNDECYLENIC ACID (10-1)
Zinc Undecylenate (undecylenic acid)
Anti-Fungal PenCVS
10-undeceneoic acid
Flexitol Anti Fungal
TERPENICOL
Zeta Clear Antifungal
NU CALMAR
HC Max Hongo CuraMS
Undecylenic Acid Liquid
Undecylenic acid, USAN
FungicureMaximum Strength
Premier Value Antifungal
FUNGWAY Fungus Clearing
Anti-Fungal Nail Solution
Good Neighbor Anti-Fungal
Tineacide Physician Formula
Fiore Rx Antifungal ProPen
Sally HansenNo More Fungus
Hongo KillerNail and Fungus
NCIOpen2_002642
UNDECYLENATE [VANDF]
WLN: QV9U1
Direct Naturals Fungus Clear
SCHEMBL17827
UNDECYLENIC ACID [MI]
Pinceladas Para Hongos Navarro
Maximum Strength Antifungal Pen
Diabetic Antifungal Professional
UNDECYLENIC ACID [INCI]
CHEMBL1276010
Myco Nail A Antifungal Solution
UNDECYLENIC ACID [VANDF]
FEMA 3247
Undecylenic acid, >=95%, FG
Undecylenic acid, >=96%, FG
TopCare AntifungalMaximum Strength
UNDECYLENIC ACID [WHO-DD]
HMS2093L21
Pharmakon1600-01505468
Fungicure Anti-Fungal Liquid 25%
Human Science Antifungal Foot Care
10-UNDECENOIC ACID [FHFI]
HY-B0914
PURESKIN FUNGAL NAIL RENEWAL
Tox21_111657
Tox21_300383
BBL027462
BDBM50248304
Fungi Nail Toe and Foot Anti-Fungal
LMFA01030036
NSC759153
Pinceladas Goyescas OriginalFungicide
s9452
STK801548
Dermaced Maximum Strength Anti-Fungal
FUNGINIX ANTI-FUNGAL TREATMENT
maximum strengthantifungal nail liquid
AKOS009031595
Tox21_111657_1
CCG-213461
DB11117
ELON Dual Defense Anti Fungal Formula
MCULE-7928135942
NSC-759153
PB48616
Undecylenic acid; Undec-10-enoic acid
10-Undecenoic acid, analytical standard
Premier Value AntifungalMaximum Strength
Botanimedix OnychoRX Antifungal Nail Gel
ETERNAL SPIRIT BEAUTY FUNGI FRESH
NCGC00159425-03
NCGC00159425-05
NCGC00159425-09
NCGC00254296-01
Undecylenic acid, natural, >=97%, FG
FLUSH Maximum Strength Antifungal formula
NCI60_001670
SBI-0206806.P001
SBI-0206806.P002
CVS Maximum Strength Anti-Fungal Pen 25%
Maximum Strength Antifungal Liquid Solution
Nutra Nail FUNGI FREE Antifungal Treatment
CVS PharmacyAnti-fungal Pen Maximum Strength
NS00009009
U0007
EN300-20666
Fiore Rx Coral Sorbet Antifungal Nail Polish
Pinceladas Goyescas OriginalBrush on Fungicide
10-Undecenoic acid, purum, >=97.0% (GC)
D02159
P19683
AB00630892_02
CVS MAXIMUM STRENGTH ANTI FUNGAL PEN 25
Fiore Rx CranApple Crush Antifungal Nail Polish
Fiore Rx Pixie Dust Pink Antifungal Nail Polish
Fiore Rx Antifungal Nail Lacquer Red Velvet Cake
Fiore Rx Rock Candy Clear Antifungal Nail Lacquer
Q420346
SR-05000002050
10-Undecenoic acid, Vetec(TM) reagent grade, 98%
Fiore Rx Almond Milk Matte Antifungal Nail Lacquer
Fiore Rx Eggplant My Garden Antifungal Nail Polish
Fiore Rx Pink Peppermint Pie Antifungal Nail Polish
RIte AidMaximum Strength Foot Care Anti-fungal Pen
SR-05000002050-1
W-200840
F0001-0258
Z104479700
CVS PharmacyMaximum Strength Antifungal Liquid with Aloe and Vitamin E
Undecylenic acid, United States Pharmacopeia (USP) Reference Standard
10-Undecenoic acid, puriss., meets analytical specification of Ph. Eur., BP, USP, 98-100.5%
InChI=1/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13
Microorganism:

Yes

IUPAC nameundec-10-enoic acid
SMILESC=CCCCCCCCCC(=O)O
InchiInChI=1S/C11H20O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2H,1,3-10H2,(H,12,13)
FormulaC11H20O2
PubChem ID5634
Molweight184.27
LogP3.9
Atoms13
Bonds9
H-bond Acceptor2
H-bond Donor1
Chemical Classificationalkenes organic acids carboxylic acids
CHEBI-ID39448
Supernatural-IDSN0093708

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic Acid

Compound Details

Synonymous names
Pilocarpic acid
28406-15-7
978XN1E1ZN
(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
UNII-978XN1E1ZN
Pilocarpinsaure
(2R,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methyl-4-imidazolyl)butanoic acid
1,2-SECOPILOCARPIN-2-OIC ACID
PILOCARPINE NITRATE IMPURITY B [EP IMPURITY]
Q27271985
PILOCARPINE HYDROCHLORIDE IMPURITY B [EP IMPURITY]
PILOCARPINE HYDROCHLORIDE IMPURITY PILOCARPIC ACID [USP IMPURITY]
(2S,3R)-2-ETHYL-3-(HYDROXYMETHYL)-4-(1-METHYL-1H-IMIDAZOL-5-YL)BUTANOIC ACID
(2S,3R)-2-Ethyl-4-hydroxy-3-((1-methyl-1H-imidazol-5-yl)methyl)butanoic acid
1H-Imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (alphaS,betaR)-
1H-Imidazole-5-butanoic acid, alpha-ethyl-beta-(hydroxymethyl)-1-methyl-, (S-(R*,S*))-
1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (.ALPHA.S,.BETA.R)-
1H-IMIDAZOLE-5-BUTANOIC ACID, .ALPHA.-ETHYL-.BETA.-(HYDROXYMETHYL)-1-METHYL-, (S-(R*,S*))-
Microorganism:

Yes

IUPAC name(2S,3R)-2-ethyl-3-(hydroxymethyl)-4-(3-methylimidazol-4-yl)butanoic acid
SMILESCCC(C(CC1=CN=CN1C)CO)C(=O)O
InchiInChI=1S/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1
FormulaC11H18N2O3
PubChem ID182186
Molweight226.27
LogP0
Atoms16
Bonds6
H-bond Acceptor4
H-bond Donor2
Chemical Classificationalcohols heterocyclic compounds organic acids nitrogen compounds aromatic compounds carboxylic acids imidazoles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomyces ThermocarboxydusNANAPassari et al. 2019
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomyces Thermocarboxydusactinomycetes isolation agar (AIA)GC-MSno


2-[(2-phenylacetyl)amino]acetic Acid

Compound Details

Synonymous names
Phenaceturic acid
Phenylacetylglycine
500-98-1
N-Phenylacetylglycine
2-(2-Phenylacetamido)Acetic Acid
Phenacetylglycine
N-(Phenylacetyl)glycine
N-Phenacetylglycine
Phenylac-Gly-OH
Glycine, N-(phenylacetyl)-
2-[(2-phenylacetyl)amino]acetic acid
Phenyl-ac-Gly-OH
phenylacetyl glycine
CHEBI:27480
O134PDX2SP
NSC-92778
NSC-408424
((phenylacetyl)amino)acetic acid
[(Phenylacetyl)amino]acetic acid
[(phenylacetyl)amino]acetate
Phenaceturate
EINECS 207-916-1
NSC 408424
PHENATURIC ACID
AI3-23422
Maybridge3_000983
N-(phenylacetyl)-Glycine
bmse000658
Epitope ID:161307
UNII-O134PDX2SP
Cambridge id 5117723
phenylacetylamino-acetic acid
Oprea1_379108
Oprea1_678863
CBDivE_012851
SCHEMBL196523
CHEMBL458497
2-2-Phenylacetamido acetic acid
DTXSID40198177
N-(2-PHENYLACETYL)GLYCINE
HMS1433M15
Phenaceturic Acid;Phenacetylglycine
[(Phenylacetyl)amino]acetic acid #
NSC92778
MFCD00021744
NSC408424
s6051
AKOS000199180
CS-W015777
FD21616
GLYCINE, N-(2-PHENYLACETYL)-
HY-W015061
MCULE-5745004562
IDI1_012370
AS-49136
NS00014899
P0131
EN300-07676
C05598
A871664
Q26699299
Z56963417
N-(2-Phenylacetyl)glycine, analytical reference material
Microorganism:

Yes

IUPAC name2-[(2-phenylacetyl)amino]acetic acid
SMILESC1=CC=C(C=C1)CC(=O)NCC(=O)O
InchiInChI=1S/C10H11NO3/c12-9(11-7-10(13)14)6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)
FormulaC10H11NO3
PubChem ID68144
Molweight193.2
LogP0.7
Atoms14
Bonds4
H-bond Acceptor3
H-bond Donor2
Chemical Classificationaromatic compounds organic acids benzenoids nitrogen compounds amides carboxylic acids
CHEBI-ID27480
Supernatural-IDSN0380084

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaEscherichia ColiNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiBHISESI-MSno


4-phenylmethoxybenzoic Acid

Compound Details

Synonymous names
4-Benzyloxybenzoic acid
1486-51-7
4-(benzyloxy)benzoic acid
Benzoic acid, 4-(phenylmethoxy)-
4-phenylmethoxybenzoic acid
p-(Benzyloxy)benzoic acid
4-(phenylmethoxy)benzoic acid
MFCD00016527
4K45H4G7KP
CHEMBL3134411
NSC-16633
4-benzyloxy benzoic acid
4-(Benzyloxy)benzoicacid
4-Benzyloxy-benzoic acid
Brl 14280
4-benzyloxybenzoate
EINECS 216-066-0
NSC 16633
4benzyloxybenzoic acid
4-Benzyloxybenzoicacid
p-benzyloxybenzoic acid
p-(benzyloxy)benzoicacid
4-(benzyloxy)-benzoic acid
UNII-4K45H4G7KP
Oprea1_723890
SCHEMBL228477
4-Benzyloxybenzoic acid, 99%
4-Carboxyphenoxy phenyl methane
4-Carboxyphenoxy-phenyl methane
DTXSID00164030
CHEBI:194624
BCP24385
NSC16633
4 - Carboxyphenoxy - phenyl methane
BBL008036
BDBM50496605
BRL-14280
CCG-43304
CK2186
STK082711
AKOS000109246
CS-W005179
MCULE-8427715730
MS-1799
SY004155
DB-042948
B1665
NS00024869
EN300-17060
A808796
J-008502
SR-01000633233-1
BRD-K00030946-001-01-7
Q27449797
Z56869319
F3146-0159
InChI=1/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16
Microorganism:

Yes

IUPAC name4-phenylmethoxybenzoic acid
SMILESC1=CC=C(C=C1)COC2=CC=C(C=C2)C(=O)O
InchiInChI=1S/C14H12O3/c15-14(16)12-6-8-13(9-7-12)17-10-11-4-2-1-3-5-11/h1-9H,10H2,(H,15,16)
FormulaC14H12O3
PubChem ID73880
Molweight228.24
LogP3.3
Atoms17
Bonds4
H-bond Acceptor3
H-bond Donor1
Chemical Classificationaromatic compounds acids benzenoids organic acids carboxylic acids ethers
CHEBI-ID194624

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2-(1H-imidazol-5-yl)-2-oxoacetic Acid

Compound Details

Synonymous names
295345-28-7
1H-imidazol-4-yl(oxo)acetic acid
2-(1H-imidazol-4-yl)-2-oxoacetic acid
2-(1H-imidazol-5-yl)-2-oxoacetic acid
SCHEMBL9016391
RPVXUSIQSQEAFM-UHFFFAOYSA-N
DTXSID301302266
(1H-Imidazol-4-yl)oxoacetic acid
STK249712
AKOS005219629
I+/--Oxo-1H-imidazole-5-acetic acid
MCULE-8916685899
EN300-1818180
Microorganism:

Yes

IUPAC name2-(1H-imidazol-5-yl)-2-oxoacetic acid
SMILESC1=C(NC=N1)C(=O)C(=O)O
InchiInChI=1S/C5H4N2O3/c8-4(5(9)10)3-1-6-2-7-3/h1-2H,(H,6,7)(H,9,10)
FormulaC5H4N2O3
PubChem ID1796254
Molweight140.1
LogP-0.2
Atoms10
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids imidazoles aromatic compounds organic acids heterocyclic compounds carboxylic acids ketones nitrogen compounds
Supernatural-IDSN0331993

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSaccharomyces CerevisiaeNANAHarris et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSaccharomyces Cerevisiaemalt extract brothHS-SPME with GC-MSno


2,5-dihydroxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
2,5-DIHYDROXYBENZOIC ACID
gentisic acid
490-79-9
Hydroquinonecarboxylic acid
5-Hydroxysalicylic acid
Benzoic acid, 2,5-dihydroxy-
Gentisate
Gensigen
Gensigon
2,5-Dioxybenzoic acid
2,5-Dhba
Gentisinic acid
Salicylic acid, 5-hydroxy-
Carboxyhydroquinone
Kyselina gentisinova
Gentisic acid [INN]
Gentisinate
MFCD00002460
NSC 27224
Kyselina 2,5-dihydroxybenzoova
3,6-dihydroxybenzoic acid
CHEMBL1461
VP36V95O3T
CHEBI:17189
BENZOIC ACID,2,5-DIHYDROXY
Gentinatre
Gentalpin
Gentasol
Gentidol
Gentisan
Gentisod
Legential
Nagentis
Casate
Gabail
Nagent
Casate sodium
NSC-27224
Gensalate sodium
Sodium-Gent
WLN: QVR BQ EQ
GENTISATE SODIUM
Acido gentisico
Acide gentisique
Acidum gentisicum
Kyselina gentisinova [Czech]
NSC8512
Acide gentisique [INN-French]
Acido gentisico [INN-Spanish]
Acidum gentisicum [INN-Latin]
EINECS 207-718-5
Acido 2,5-diidrossibenzoico [Italian]
2,5-Dihydroxy benzoic acid
BRN 2209119
gentisicacid
Kyselina 2,5-dihydroxybenzoova [Czech]
Acido 2,5-diidrossibenzoico
UNII-VP36V95O3T
AI3-60431
Dihydroxybenzoicacid
GTQ
2,5-Dioxybenzoate
GENOP
5-hydroxy-Salicylate
3,6-Dihydroxybenzoate
Spectrum_001241
2,5dihydroxybenzoic acid
5-hydroxy-Salicylic acid
Spectrum2_000773
Spectrum3_001326
Spectrum4_001821
Spectrum5_000581
2,5,dihydroxybenzoic acid
bmse000326
GENTISIC ACID [II]
GENTISIC ACID [MI]
SCHEMBL3690
2,5-dihydroxy-benzoic acid
2,5-Dihydroxybenzoate, VI
NCIOpen2_000913
Oprea1_039290
BSPBio_003051
KBioGR_002487
KBioSS_001721
4-10-00-01441 (Beilstein Handbook Reference)
MLS002207134
DivK1c_000538
SPBio_000846
GENTISIC ACID [WHO-DD]
DTXSID4060078
HMS501K20
KBio1_000538
KBio2_001721
KBio2_004289
KBio2_006857
KBio3_002271
2,5-Dihydroxybenzoic acid, tech
NINDS_000538
2,5-Dihydroxybenzoic acid, 98%
AMY18270
NSC27224
NSC49098
BBL013232
BDBM50335808
CCG-40154
CK2181
NSC-49098
s3799
STK426343
AKOS003267857
CS-W001179
HY-W001179
MCULE-7171470745
PS-6232
IDI1_000538
NCGC00178325-01
1ST40048
2,5-DIHYDROXYBENZOIC ACID [INCI]
AC-23625
SMR000393742
SY014321
gentisic acid (2,5-dihydroxybenzoic acid)
DB-051598
MESALAZINE IMPURITY G [EP IMPURITY]
D0569
D2933
NS00007790
EN300-81715
2,5-Dihydroxybenzoic acid, analytical standard
C00628
Gentisic acid; Hydroquinonecarboxylic acid; DHB
AE-562/40605400
Q417831
Resorcyllic acid, alphaodium 2,5-dihydroxybenzoate
W-106033
26A2CD0F-7EBD-431F-8BDA-168766205AE1
Z275164274
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >99.0% (HPLC)
2,5-Dihydroxybenzoic acid, matrix substance for MALDI-MS, >=99.5% (HPLC), Ultra pure
InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11
Microorganism:

No

IUPAC name2,5-dihydroxybenzoic acid
SMILESC1=CC(=C(C=C1O)C(=O)O)O
InchiInChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
FormulaC7H6O4
PubChem ID3469
Molweight154.12
LogP1.6
Atoms11
Bonds1
H-bond Acceptor4
H-bond Donor3
Chemical Classificationaromatic compounds organic acids acids phenols benzenoids carboxyl acids
CHEBI-ID17189
Supernatural-IDSN0422872

mVOC Specific Details

MS-Links
MS-MS Spectrum 3114 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3117 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Negative
MS-MS Spectrum 3109 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 3106 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 3113 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
MS-MS Spectrum 3107 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 201314
MS-MS Spectrum 201315
MS-MS Spectrum 201316
MS-MS Spectrum 235 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3116 - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) Positive
MS-MS Spectrum 3112 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 3108 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 3105 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 3110 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Positive
MS-MS Spectrum 233 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 234 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 3111 - MALDI-TOF (Voyager DE-PRO, Applied Biosystems) Negative
1D-NMR-Links
Massbank-Links
Massbank Spectrum MSBNK-BS-BS003105
Massbank Spectrum MSBNK-BS-BS003106
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP010785
Massbank Spectrum MSBNK-GL_Sciences_Inc-GLS00108
Massbank Spectrum MSBNK-Keio_Univ-KO000574
Massbank Spectrum MSBNK-Keio_Univ-KO000575
Massbank Spectrum MSBNK-Keio_Univ-KO000576
Massbank Spectrum MSBNK-Keio_Univ-KO000577
Massbank Spectrum MSBNK-Keio_Univ-KO000578
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00002
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00006
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00007
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00016
Massbank Spectrum MSBNK-Osaka_MCHRI-MCH00017
Massbank Spectrum MSBNK-Osaka_Univ-OUF00239
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095201
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095207
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095208
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS095209
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT109520
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT209520
Massbank Spectrum MSBNK-RIKEN-PR100383
Massbank Spectrum MSBNK-RIKEN-PR100832
Massbank Spectrum MSBNK-Waters-WA000502
Massbank Spectrum MSBNK-Waters-WA000503
Massbank Spectrum MSBNK-Waters-WA000504
Massbank Spectrum MSBNK-Waters-WA000505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaAgaricus BlazeinaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaAgaricus BlazeinaHPLCyes


2-ethylhexanoic Acid

Compound Details

Synonymous names
2-ETHYLHEXANOIC ACID
149-57-5
2-Ethylcaproic acid
Hexanoic acid, 2-ethyl-
Ethylhexanoic acid
Ethylhexoic acid
2-Ethylhexoic acid
Butylethylacetic acid
2-Butylbutanoic acid
3-Heptanecarboxylic acid
Ethyl hexanoic acid
2-ethyl-hexoic acid
2-ethyl hexanoic acid
alpha-Ethylcaproic acid
2-ethyl-hexanoic acid
Ethyl hexanoic acid, 2-
alpha-ethyl caproic acid
.alpha.-Ethylcaproic acid
2-Ethyl-1-hexanoic acid
61788-37-2
01MU2J7VVZ
2-EHA
2-ETHYL HEXOIC ACID,AR
2-ethylhexanoicacid
DTXSID9025293
CHEBI:89058
NSC-8881
MFCD00002675
2-Ethylhexansaeure
DTXCID805293
2-Ethylhexanoic acid, >=99%
2-Ethylhexanoic acid, analytical standard
CAS-149-57-5
2 ETHYL HEXANOIC ACID
CCRIS 3348
HSDB 5649
Kyselina 2-ethylkapronova [Czech]
NSC 8881
Kyselina 2-ethylkapronova
EINECS 205-743-6
(+/-)-2-ETHYLHEXANOIC ACID
UNII-01MU2J7VVZ
Kyselina heptan-3-karboxylova [Czech]
BRN 1750468
Kyselina heptan-3-karboxylova
AI3-01371
Hexanoic acid, 2-ethyl-, (-)-
EINECS 262-971-9
2-Ethylcapronic acid
2-Ethyl-Hexonic acid
alpha-Ethylhexanoic acid
.alpha.-Ethylhexanoic acid
EC 205-743-6
SCHEMBL25800
2-Ethylhexanoic acid, 99%
MLS002415695
CHEMBL1162485
WLN: QVY4 & 2
NSC8881
HMS2267F21
STR05759
2-ETHYLHEXANOIC ACID [HSDB]
Tox21_201406
Tox21_300108
LMFA01020087
AKOS009031416
AT29893
CS-W016381
MCULE-5686478683
SB44987
SB44994
NCGC00091324-01
NCGC00091324-02
NCGC00091324-03
NCGC00253985-01
NCGC00258957-01
SMR001252268
E0120
NS00010660
EN300-20410
Q209384
W-109079
F0001-0703
Z104478072
18FEB650-7573-4EA0-B0CD-9D8BED766547
2-Ethylhexanoic acid, Pharmaceutical Secondary Standard; Certified Reference Material
Microorganism:

Yes

IUPAC name2-ethylhexanoic acid
SMILESCCCCC(CC)C(=O)O
InchiInChI=1S/C8H16O2/c1-3-5-6-7(4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
FormulaC8H16O2
PubChem ID8697
Molweight144.21
LogP2.6
Atoms10
Bonds5
H-bond Acceptor2
H-bond Donor1
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID89058
Supernatural-IDSN0260699

mVOC Specific Details

Boiling Point
DegreeReference
228 °C peer reviewed
Volatilization
The Henry's Law constant for 2-ethylhexanoic acid is estimated as 2.8X10-6 atm-cu m/mole(SRC) derived from its vapor pressure, 0.03 mm Hg(1), and water solubility, 2,000 mg/L(2). This Henry's Law constant indicates that 2-ethylhexanoic acid is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 15 days(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 120 days(SRC). 2-Ethylhexanoic acid's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). 2-Ethylhexanoic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Soil Adsorption
The Koc of 2-ethylhexanoic acid is estimated as 650(SRC), using a log Kow of 2.64(1)((1,SRC) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 2-ethylhexanoic acid is expected to have low mobility in soil. The estimated pKa of 2-ethylhexanoic acid is 4.70(4), indicating that this compound will partially exist in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaLactobacillus Plantarumginkgo biloba kernel juicetriple quadrupole GC-MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno
ProkaryotaLactiplantibacillus Plantarumfermentation of ginkgo kernel juiceGC-IMSno
ProkaryotaBacillus Thuringiensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Toyonensisbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaBacillus Cereusbacteriological agar (BA, 15 g/L), gelatin peptone (GP, 5 g/L), and meat extract (ME, 3 g/L)GC–MSno
ProkaryotaPediococcus Acidilacticilentils (Lens culinaris)SPME/ICP-MSno


2,3-dihydroxy-3-methylpentanoic Acid

Compound Details

Synonymous names
2,3-Dihydroxy-3-methylpentanoic acid
562-43-6
2,3-dihydroxy-3-methylvalerate
2,3-dihydroxy-3-methylpentanoate
4,5-dideoxy-3-c-methylpentonic acid
pentonic acid, 4,5-dideoxy-3-C-methyl-
valeric acid, 2,3-dihydroxy-3-methyl-
2,3-dihydroxy-3-methyl-pentanoic acid
2,3-Dihydroxy-3-Methyl-Valeric acid
alpha,beta-dihydroxy-beta-methylvaleric acid
SCHEMBL42928
CHEBI:882
DTXSID00971589
2,3-dihydroxy-3-methylvaleric acid
2,3-Dihydroxy-3-methylpentanoicacid
LMFA01050469
AKOS006376279
PD042062
C04104
EN300-725116
Q2823199
Z1205494592
Microorganism:

Yes

IUPAC name2,3-dihydroxy-3-methylpentanoic acid
SMILESCCC(C)(C(C(=O)O)O)O
InchiInChI=1S/C6H12O4/c1-3-6(2,10)4(7)5(8)9/h4,7,10H,3H2,1-2H3,(H,8,9)
FormulaC6H12O4
PubChem ID8
Molweight148.16
LogP-0.4
Atoms10
Bonds3
H-bond Acceptor4
H-bond Donor3
Chemical Classificationorganic acids carboxylic acids acids
CHEBI-ID882
Supernatural-IDSN0282310

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptococcus PneumoniaeNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptococcus PneumoniaeBHISESI-MSno


Pyridine-3-carboxylic Acid

Compound Details

Synonymous names
nicotinic acid
niacin
59-67-6
Pyridine-3-carboxylic acid
3-pyridinecarboxylic acid
vitamin B3
3-Carboxypyridine
wampocap
Niaspan
Acidum nicotinicum
nicolar
Apelagrin
Pellagrin
Akotin
Daskil
Efacin
Pelonin
Linic
nicamin
nicobid
nicocap
Enduracin
Nicodelmine
Niconacid
Nicotinipca
Pellagramin
Direktan
Nicacid
Nicangin
Peviton
Bionic
Diacin
Nicyl
Nyclin
Niac
Vitaplex N
Davitamon PP
Nico-Span
Tega-Span
Nicocidin
Nicocrisina
Niconazid
Nicoside
Nicotamin
Nicotene
Nicovasan
Nicovasen
Nipellen
SK-Niacin
Naotin
Niacor
Nicodon
Niconat
Nicosan 3
Nicosyl
Nicotil
Tinic
3-Carboxylpyridine
Nicotine acid
nicotinate
Slo-niacin
NICO
3-Picolinic acid
Nicotinsaure
Nico-400
Acide nicotinique
Pyridine-beta-carboxylic acid
Nicagin
anti-Pellagra vitamin
Caswell No. 598
PP Factor
Kyselina nikotinova
P.P. factor
Pellagra preventive factor
S115
Nicotinsaure [German]
Acido nicotinico
3-Pyridylcarboxylic acid
m-Pyridinecarboxylic acid
Kyselina nikotinova [Czech]
MFCD00006391
niacine
CCRIS 1902
Pyridine-carboxylique-3
EPA Pesticide Chemical Code 056701
Acide nicotinique [INN-French]
Acido nicotinico [INN-Spanish]
Acidum nicotinicum [INN-Latin]
HSDB 3134
Pyridine-carboxylique-3 [French]
AI3-18994
Pyridinecarboxylic acid, 3-
Niacin [USP]
SR 4390
BRN 0109591
Niacin extended release
Nicotinic acid [INN]
NAH
CHEMBL573
beta-pyridinecarboxylic acid
NSC-169454
MLS000069603
Pyridine-.beta.-carboxylic acid
DTXSID1020932
CHEBI:15940
Niacin (USP)
2679MF687A
P.P. factor-pellagra preventive factor
CAS-59-67-6
NCGC00016268-02
SMR000059024
[5, 6-3H]-niacin
DTXCID10932
Niacin [USAN]
Nicotinicacid
NIO
Niacin (nicotinic acid)
SR-01000722017
EINECS 200-441-0
NIASPAN TITRATION STARTER PACK
NSC 169454
pellagra
Nikotinsaeure
Ncotnc acd
UNII-2679MF687A
preventative factor
antipellagra vitamin
Niaspan (TN)
3-Pyridylcarboxylate
3PyrCOOH
[3H]nicotinic acid
Niacor (TN)
Nicotinic Acid,(S)
[3H]-Nicotinic acid
Spectrum_001063
Nicotinic acid, Ph Eur
NIACIN [VANDF]
NIACIN [HSDB]
NIACIN [INCI]
Nicotinic acid (Niacin)
5-pyridinecarboxylic acid
NIACIN [FCC]
NIACIN [USP-RS]
Opera_ID_1346
Prestwick0_000881
Prestwick1_000881
Prestwick2_000881
Prestwick3_000881
Pyridine-3-carbonic acid
Spectrum2_000006
Spectrum3_000515
Spectrum4_000965
Spectrum5_001287
VITAMIN B-3
3-Pyridyl carboxylic acid
Nicotinic acid-d3(major)
WLN: T6NJ CVQ
3-pyridine carboxylic acid
bmse000104
Nicotinic acid, >=98%
Nicotinic acid, USP grade
EC 200-441-0
SCHEMBL1433
NICOTINIC ACID [MI]
Oprea1_514398
VITAMIN B3 [VANDF]
BSPBio_000662
BSPBio_002069
KBioGR_001309
KBioSS_001543
NIACIN [ORANGE BOOK]
NICOTINIC ACID [JAN]
5-22-02-00057 (Beilstein Handbook Reference)
Nicotinic acid (Vitamin B3)
BIDD:GT0644
DivK1c_000695
Nicotinic acid (JP17/INN)
SIMCOR COMPONENT NIACIN
SPECTRUM1500430
.beta.-Pyridinecarboxylic acid
SPBio_000011
SPBio_002881
ADVICOR COMPONENT NIACIN
NIACIN [USP MONOGRAPH]
NICOTINIC ACID [VANDF]
BPBio1_000730
GTPL1588
GTPL1594
NICOTINIC ACID [MART.]
NICOTINIC ACID [WHO-DD]
NICOTINIC ACID [WHO-IP]
BDBM23515
HMS502C17
KBio1_000695
KBio2_001543
KBio2_004111
KBio2_006679
KBio3_001569
ABT-919
NIACIN COMPONENT OF SIMCOR
NICOTINIC ACID [EMA EPAR]
NINDS_000695
HMS1570B04
HMS1920P17
HMS2091H22
HMS2097B04
HMS2236A05
HMS3259K21
HMS3371E07
HMS3655K08
HMS3714B04
NIACIN COMPONENT OF ADVICOR
Pharmakon1600-01500430
Nicotinic acid, analytical standard
BCP16301
HY-B0143
STR00112
Tox21_110337
Tox21_201420
Tox21_302904
AC8691
BBL037343
CCG-38340
NICOTINIC ACID [EP IMPURITY]
Nicotinic acid, for synthesis, 99%
NSC169454
NSC757241
s1744
STK301803
NICOTINIC ACID [EP MONOGRAPH]
AKOS000118980
Nicotinic acid, >=99.5% (HPLC)
Tox21_110337_1
AM81316
CS-1946
DB00627
MCULE-3788394698
NC00524
Nicotinic Acid 1.0 mg/ml in Methanol
NSC-757241
PS-4255
SDCCGMLS-0066610.P001
IDI1_000695
NCGC00016268-01
NCGC00016268-03
NCGC00016268-04
NCGC00016268-05
NCGC00016268-08
NCGC00016268-09
NCGC00016268-13
NCGC00094734-01
NCGC00094734-02
NCGC00256537-01
NCGC00258971-01
AC-22484
ACIDUM NICOTINICUM [WHO-IP LATIN]
BP-21419
NCI60_001041
Nicotinic acid, NIST(R) SRM(R) 148
Nicotinic acid, plant cell culture tested
SY011111
SBI-0051456.P003
DB-007765
Nicotinic Acid [Matrix for MALDI-TOF/MS]
AB00052050
N0082
N1103
Nicotinic acid 10 microg/mL in Acetonitrile
Nicotinic acid, purum, >=99.0% (HPLC)
NS00003500
SW197229-3
EN300-16693
C00253
D00049
Nicotinic acid, SAJ special grade, >=99.5%
AB00052050-13
AB00052050_14
AB00052050_15
Nicotinic acid, meets USP testing specifications
AC-907/25014105
L001199
METHYL NICOTINATE IMPURITY A [EP IMPURITY]
Nicotinic acid, Vetec(TM) reagent grade, >=98%
Q134658
J-523605
SR-01000722017-2
SR-01000722017-3
SR-01000722017-4
Z56755709
3DDB011E-F3A6-45B6-A2D2-77B2A6E8936E
F2191-0082
Niacin, United States Pharmacopeia (USP) Reference Standard
Nicotinic acid, certified reference material, TraceCERT(R)
Nicotinic acid, European Pharmacopoeia (EP) Reference Standard
Nicotinic acid, matrix substance for MALDI-MS, >=99.5% (HPLC)
InChI=1/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9
Nicotinic acid, for inorganic trace analysis, >=99.999% (metals basis)
Niacin (Nicotinic Acid), Pharmaceutical Secondary Standard; Certified Reference Material
101113-41-1
Nicotinic acid, BioReagent, suitable for cell culture, suitable for insect cell culture, suitable for plant cell culture, >=98%
Microorganism:

Yes

IUPAC namepyridine-3-carboxylic acid
SMILESC1=CC(=CN=C1)C(=O)O
InchiInChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
FormulaC6H5NO2
PubChem ID938
Molweight123.11
LogP0.4
Atoms9
Bonds1
H-bond Acceptor3
H-bond Donor1
Chemical Classificationpyridines aromatic compounds organic acids carboxylic acids acids heterocyclic compounds nitrogen compounds
CHEBI-ID15940
Supernatural-IDSN0296292

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
Volatilization
A pKa of 4.75(1) indicates nicotinic acid will exist almost entirely in the anion form at pH values of 5 to 9 and, therefore, volatilization from water surfaces is not expected to be an important fate process(SRC). Nicotinic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a an estimated vapor pressure of 9.4X10-5 mm Hg(SRC), determined from a fragment constant method(2).
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of nicotinic acid can be estimated to be 8(SRC). According to a classification scheme(2), this estimated Koc value suggests that nicotinic acid is expected to have very high mobility in soil. The pKa of nicotinic acid is 4.75(3), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Massbank-Links
Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP005708
Massbank Spectrum MSBNK-Fiocruz-FIO00515
Massbank Spectrum MSBNK-Fiocruz-FIO00516
Massbank Spectrum MSBNK-Fiocruz-FIO00517
Massbank Spectrum MSBNK-Fiocruz-FIO00518
Massbank Spectrum MSBNK-Fiocruz-FIO00519
Massbank Spectrum MSBNK-Kazusa-KZ000065
Massbank Spectrum MSBNK-Kazusa-KZ000167
Massbank Spectrum MSBNK-Keio_Univ-KO001502
Massbank Spectrum MSBNK-Keio_Univ-KO001503
Massbank Spectrum MSBNK-Keio_Univ-KO001504
Massbank Spectrum MSBNK-Keio_Univ-KO001505
Massbank Spectrum MSBNK-Keio_Univ-KO001506
Massbank Spectrum MSBNK-Keio_Univ-KO003587
Massbank Spectrum MSBNK-Keio_Univ-KO003588
Massbank Spectrum MSBNK-Keio_Univ-KO003589
Massbank Spectrum MSBNK-Keio_Univ-KO003590
Massbank Spectrum MSBNK-Keio_Univ-KO003591
Massbank Spectrum MSBNK-LCSB-LU048801
Massbank Spectrum MSBNK-LCSB-LU048802
Massbank Spectrum MSBNK-LCSB-LU048803
Massbank Spectrum MSBNK-LCSB-LU048804
Massbank Spectrum MSBNK-LCSB-LU048805
Massbank Spectrum MSBNK-LCSB-LU048806
Massbank Spectrum MSBNK-Osaka_Univ-OUF00390
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007601
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007602
Massbank Spectrum MSBNK-RIKEN_ReSpect-PS007603
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT100760
Massbank Spectrum MSBNK-RIKEN_ReSpect-PT200760
Massbank Spectrum MSBNK-RIKEN-PR010189
Massbank Spectrum MSBNK-RIKEN-PR100045
Massbank Spectrum MSBNK-RIKEN-PR100046
Massbank Spectrum MSBNK-RIKEN-PR100505

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas AeruginosaNANAKaeslin et al. 2021
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas AeruginosaBHISESI-MSno


2-phenyltetrazole-5-carboxylic Acid

Compound Details

Synonymous names
54798-92-4
2-PHENYL-2H-TETRAZOLE-5-CARBOXYLIC ACID
2H-Tetrazole-5-carboxylic acid, 2-phenyl-
2-Phenyltetrazole-5-carboxylic acid
2-phenyl-2H-1,2,3,4-tetrazole-5-carboxylic acid
SCHEMBL2211336
DTXSID70203268
YFIIOEOZTVRRDK-UHFFFAOYSA-N
MFCD03413881
STL227189
AKOS002250471
MCULE-6317045626
DB-338669
CS-0224191
EN300-118160
Microorganism:

Yes

IUPAC name2-phenyltetrazole-5-carboxylic acid
SMILESC1=CC=C(C=C1)N2N=C(N=N2)C(=O)O
InchiInChI=1S/C8H6N4O2/c13-8(14)7-9-11-12(10-7)6-4-2-1-3-5-6/h1-5H,(H,13,14)
FormulaC8H6N4O2
PubChem ID143198
Molweight190.16
LogP1.6
Atoms14
Bonds2
H-bond Acceptor5
H-bond Donor1
Chemical Classificationaromatic compounds carboxylic acids benzenoids organic acids azoles nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno


4-hydroxy-3-methoxybenzoic Acid

Mass-Spectra

Compound Details

Synonymous names
Vanillic acid
4-HYDROXY-3-METHOXYBENZOIC ACID
121-34-6
Acide vanillique
p-Vanillic acid
Benzoic acid, 4-hydroxy-3-methoxy-
3-Methoxy-4-hydroxybenzoic acid
Vanillate
m-Anisic acid, 4-hydroxy-
VanillicAcid
Protocatechuic acid, 3-methyl ester
NSC 3987
NSC 674322
4-hydroxy-3-methoxy-Benzoic acid
UNII-GM8Q3JM2Y8
4-Hydroxy-3-methoxybenzoate
EINECS 204-466-8
GM8Q3JM2Y8
MFCD00002551
BRN 2208364
CHEBI:30816
AI3-19542
NSC-3987
NSC-674322
VA
4-Hydroxy-3-methoxybenzoicacid
CHEMBL120568
DTXSID6059522
FEMA NO. 3988
DROXIDOPA METABOLITE (VA)
4-hydroxy-3-methoxy benzoic acid
2-METHOXY-4-CARBOXYPHENOL
NSC674322
M-METHOXY-P-HYDROXY-BENZOIC ACID
Acid, Vanillic
VA (VAN)
VNL
4-hydroxy-m-Anisic acid
Vanillinsaure
p-Vanillate
Vanilic acid
4 Hydroxy 3 methoxybenzoic Acid
p Hydroxy m methoxy benzoic Acid
p-Hydroxy-m-methoxy-benzoic Acid
Acid, 4-Hydroxy-3-methoxybenzoic
Acid, p-Hydroxy-m-methoxy-benzoic
Vanillic Acid,(S)
4-hydroxy-m-Anisate
Vanillic acid (M2)
Vanillic acid, 97%
bmse000486
bmse000614
bmse010205
WLN: QVR DQ CO1
VANILLIC ACID [MI]
3-Methoxy-4-hydroxybenzoate
SCHEMBL26179
VANILLIC ACID [INCI]
MLS000574833
4-hydroxy-3-methoxy-Benzoate
Vanillic acid, >=97%, FG
4-hydroxy-3methoxy benzoic acid
DTXCID1033668
4-hydroxyl-3-methoxybenzoic acid
NSC3987
4- hydroxy-3-methoxybenzoic acid
HMS2197E16
Protocatechuic acid 3-methyl ester
HY-N0708
STR02334
BBL011982
BDBM50337364
CK2172
s5343
STL163472
AKOS000113195
CCG-266343
MCULE-2667517874
NCGC00247610-01
1ST40128
AC-11841
BP-13246
SMR000156289
SY001450
DB-003804
Vanillic acid, purum, >=97.0% (HPLC)
AM20050239
CS-0009728
NS00014581
V0017
4-HYDROXY-3-METHOXYBENZOIC ACID [FHFI]
C06672
EN300-105765
Vanillic acid, Vetec(TM) reagent grade, 97%
A804715
Q419672
Q-201921
Z381356666
Vanillic acid, certified reference material, TraceCERT(R)
3E9555E5-85F5-4FCE-A429-5182E959C6A3
InChI=1/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11
Microorganism:

No

IUPAC name4-hydroxy-3-methoxybenzoic acid
SMILESCOC1=C(C=CC(=C1)C(=O)O)O
InchiInChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
FormulaC8H8O4
PubChem ID8468
Molweight168.15
LogP1.4
Atoms12
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationethers acids benzenoids organic acids aromatic compounds carboxylic acids phenols
CHEBI-ID30816
Supernatural-IDSN0412802

mVOC Specific Details

MS-Links
MS-MS Spectrum 181257
MS-MS Spectrum 201349
MS-MS Spectrum 178934
MS-MS Spectrum 703 - Quattro_QQQ 40V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201344
MS-MS Spectrum 4104 - LC-ESI-QQ (API3000, Applied Biosystems) 40V Negative
MS-MS Spectrum 181258
MS-MS Spectrum 701 - Quattro_QQQ 10V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 201346
MS-MS Spectrum 201348
MS-MS Spectrum 201343
MS-MS Spectrum 4105 - LC-ESI-QQ (API3000, Applied Biosystems) 50V Negative
MS-MS Spectrum 201350
MS-MS Spectrum 702 - Quattro_QQQ 25V Negative delivery=Flow_Injection analyzer=Triple_Quad
MS-MS Spectrum 178932
MS-MS Spectrum 4103 - LC-ESI-QQ (API3000, Applied Biosystems) 30V Negative
MS-MS Spectrum 178933
MS-MS Spectrum 181259
MS-MS Spectrum 201347
MS-MS Spectrum 4102 - LC-ESI-QQ (API3000, Applied Biosystems) 20V Negative
MS-MS Spectrum 4100 - EI-B (HITACHI M-80) Positive
MS-MS Spectrum 4101 - LC-ESI-QQ (API3000, Applied Biosystems) 10V Negative
MS-MS Spectrum 201345
1D-NMR-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaSparassis CrispanaKoreaKim et al. 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaSparassis CrispanaHPLCyes


Phthalic Acid

Mass-Spectra

Compound Details

Synonymous names
phthalic acid
88-99-3
1,2-benzenedicarboxylic acid
o-phthalic acid
benzene-1,2-dicarboxylic acid
Pathalic acid
o-dicarboxybenzene
o-benzenedicarboxylic acid
Acide phtalique
Kyselina ftalova
ortho-phthalic acid
Sunftal 20
CCRIS 1446
HSDB 1339
Orthophthalic acid
NSC 5348
EINECS 201-873-2
UNII-6O7F7IX66E
MFCD00002467
BRN 0608199
PhthalicAcid-13C2
6O7F7IX66E
o-Carboxybenzoic acid
DTXSID8021484
CHEBI:29069
AI3-02409
NSC-5348
CHEMBL1045
DTXCID901484
EC 201-873-2
4-09-00-03167 (Beilstein Handbook Reference)
254110-94-6
Copper(ii)phthalate
Benzene-1,2-dicarboxylic Acid (Phthalic Acid)
PHTHALIC ACID (USP-RS)
PHTHALIC ACID [USP-RS]
Acide phtalique [French]
Kyselina ftalova [Czech]
PHTHALIC ACID (USP IMPURITY)
PHTHALIC ACID [USP IMPURITY]
FLUORESCEIN IMPURITY B (EP IMPURITY)
FLUORESCEIN IMPURITY B [EP IMPURITY]
FLUORESCEIN SODIUM IMPURITY B (EP IMPURITY)
FLUORESCEIN SODIUM IMPURITY B [EP IMPURITY]
Alizarinate
Naphthalinate
Phthalinate
Alizarinic acid
Phthalinic acid
Pathalc acd
Naphthalinic acid
o-Carboxybenzoate
4kww
folpet TP2
phthalsäure
Benzene-1,2-dicarboxylic Acid; Phthalic acid; Fluorescein Sodium Imp. B (EP); Fluorescein Imp. B (EP); Fluorescein Sodium Impurity B; Fluorescein Impurity B
o-Benzenedicarboxylate
1,2-benzenedioic acid
Phthalic acid, ~99%
WLN: QVR BVQ
Phthalate standard for IC
Phthalic acid, 99.5%
bmse000391
PHTHALIC ACID [MI]
Picoxystrobin metabolite 15
SCHEMBL1808
1,2-benzendicarboxylic acid
PHTHALIC ACID [HSDB]
MLS002152931
NSC5348
HMS3039E17
HMS3604J03
Phthalic acid, analytical standard
BCP15370
HY-I0508
STR06656
Phthalic acid, reagent grade, 98%
Tox21_200915
BDBM50080272
Phthalic Acid (Phenyl-13C6, D4)
s6215
STL168879
AKOS000118898
DB02746
MCULE-4747891013
CAS-88-99-3
NCGC00090869-01
NCGC00090869-02
NCGC00258469-01
Phthalic acid, ACS reagent, >=99.5%
AC-14464
BP-21159
SMR001224528
CS-0009407
NS00008610
P0287
Phthalic acid, SAJ first grade, >=99.0%
EN300-17992
Phthalic acid, SAJ special grade, >=99.0%
C01606
Phthalic acid, Vetec(TM) reagent grade, 98%
Phthalic acid, puriss. p.a., >=99.5% (T)
AB-131/40237186
Q423876
J-523870
Z57127456
F3110-2832
Phthalic acid, European Pharmacopoeia (EP) Reference Standard
Phthalic acid, United States Pharmacopeia (USP) Reference Standard
InChI=1/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12
Microorganism:

Yes

IUPAC namephthalic acid
SMILESC1=CC=C(C(=C1)C(=O)O)C(=O)O
InchiInChI=1S/C8H6O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H,(H,9,10)(H,11,12)
FormulaC8H6O4
PubChem ID1017
Molweight166.13
LogP0.7
Atoms12
Bonds2
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids benzenoids organic acids aromatic compounds carboxylic acids
CHEBI-ID29069
Supernatural-IDSN0434862

mVOC Specific Details

Boiling Point
DegreeReference
NA NA peer reviewed
Volatilization
The Henry's Law constant for phthalic acid is estimated as 2X10-11 atm-cu m/mole(SRC) derived from its vapor pressure, 6.36X10-7 mm Hg(1), and water solubility, 6965 mg/L(2). This Henry's Law constant indicates that phthalic acid is expected to be essentially nonvolatile from water surfaces(3). Phthalic acid's Henry's Law constant indicates that volatilization from moist soil surfaces will not occur(SRC). Phthalic acid is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Daubert TE, Danner RP; Physical And Thermodynamic Properties of Pure Chemicals: Data Compilation, Supplement 1 (1991) (2) Yalkowsky SH, He Y; Handbook of Aqueous Solubility Data. CRC Press LLC, Boca Raton, FL. p. 456 (2003) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
The Koc values were determined for an acidic forest soil (Podzol, 4.85% organic carbon, pH 2.8), an agricultural soil (Alfisol, 1.25% organic carbon, pH 6.7) and a sublimnic soil (sediment from Lake Constance, Germany, 1.58% organic carbon, pH 7.1) as 31, 2 and 2, respectively(1). According to a classification scheme(2), these Koc values suggest that phthalic acid is expected to have very high mobility in soil. Phthalic acid adsorbs strongly to aluminum and iron oxides via a surface ligand exchange reaction(3). Adsorptivity is sensitive to pH; for aluminum oxide the fraction absorbed is >0.8 below pH 6 and falls below 0.1 above pH 7.5(3).
Literature: (1) Von Oepen B et al; Chemosphere 22: 285-304 (1991) (2) Swann RL et al; Res Rev 85: 23 (1983) (3) Ainsworth CC et al; pp 125-44 in Sorption and Degradation of Pesticides in Soil Sci Soc Spec Publ 32 (1993)
Vapor Pressure
PressureReference
6.36X10-7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
EukaryotaCandida AlbicansNAKarami et al. 2017
ProkaryotaStaphylococcus AureusNAKarami et al. 2017
EukaryotaTrichoderma Asperelluminhibited the mycelial growth of Lasiodiplodia theobromae L26NASudha et al. 2021
ProkaryotaSerratia Sp.n/aNABruce et al. 2004
EukaryotaSaccharomyces Cerevisiaen/aNABruce et al. 2004
ProkaryotaPseudomonas Putidanablack pepper rootSheoran et al. 2015
EukaryotaLentinula EdodesnanaÇağlarırmak et al. 2007
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
EukaryotaZygosaccharomyces RouxiiNANAPei et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
EukaryotaCandida AlbicansMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
ProkaryotaStaphylococcus AureusMueller Hinton broth (MB), tryptic soy broth (TSB)SPME, DVB/CAR/PDMS, GC-MSno
EukaryotaTrichoderma AsperellumSPME/GC-MSno
ProkaryotaSerratia Sp.n/an/ano
EukaryotaSaccharomyces Cerevisiaen/an/ano
ProkaryotaPseudomonas PutidaLuria Bertani AgarSolvent extraction with hexane, GC/MSno
EukaryotaLentinula EdodesnaGC/MSno
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno
EukaryotaZygosaccharomyces RouxiiYPD mediumGC-MSno


Octadec-9-enoic Acid

Compound Details

Synonymous names
9-octadecenoic acid
Octadec-9-enoic acid
2027-47-6
odorless
Mangrove
n-Octadec-9-ensaure
NCIMech_000314
NCIOpen2_008144
Oleic Acid_GurudeebanSatyavani
DTXSID7048118
AKOS030228306
MCULE-9547538729
NCI60_042203
SY101012
DB-041119
DB-253685
NS00081299
Q27116668
Microorganism:

Yes

IUPAC nameoctadec-9-enoic acid
SMILESCCCCCCCCC=CCCCCCCCC(=O)O
InchiInChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h9-10H,2-8,11-17H2,1H3,(H,19,20)
FormulaC18H34O2
PubChem ID965
Molweight282.5
LogP6.5
Atoms20
Bonds15
H-bond Acceptor2
H-bond Donor1
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID27997
Supernatural-IDSN0477667

mVOC Specific Details

Boiling Point
DegreeReference
286 deg C at 100 mm HgO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. Whitehouse Station, NJ: Merck and Co., Inc., 2006., p. 1176
Volatilization
A pKa of 5.02(1) indicates oleic acid will exist almost entirely in the anion form at pH values of 5 to 9 and therefore volatilization from water surfaces is not expected to be an important fate process(2). Oleic acid is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 5.46X10-7 mm Hg(3).
Literature: (1) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (1986) (2) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000) (3) Daubert TE, Danner RP; Physical & Thermodynamic Properties of Pure Chemicals 4 NY: Hemisphere Pub Corp (1989)
Soil Adsorption
The Koc of undissociated oleic acid is estimated as 340,000(SRC), using a log Kow of 7.64(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that oleic acid is expected to be immobile in soil. The pKa of oleic acid is 5.02(4), indicating that this compound will exist almost entirely in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).
Literature: (1) Sangster J; LOGKOW Databank. Sangster Res Lab Montreal Quebec, Canada (1994) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 4-9 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Riddick JA et al; Organic Solvents 4th ed; NY: Wiley p. 379 (1986) (5) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
5.46X10-7 mm Hg at 25 deg CDaubert, T.E., R.P. Danner. Physical and Thermodynamic Properties of Pure Chemicals Data Compilation. Washington, D.C.: Taylor and Francis, 1989.
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaStreptomycetes Sp.n/aNAStritzke et al. 2004
EukaryotaLentinula EdodesnanaÇağlarırmak et al. 2007
ProkaryotaSerratia Sp.NANAEtminani et al. 2022
ProkaryotaEnterobacter Sp.NANAEtminani et al. 2022
ProkaryotaPantoea Sp.NANAEtminani et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaStreptomycetes Sp.n/an/ano
EukaryotaLentinula EdodesnaGC/MSno
ProkaryotaSerratia Sp.nutrient agar (NA)GC–MSno
ProkaryotaEnterobacter Sp.nutrient agar (NA)GC–MSno
ProkaryotaPantoea Sp.nutrient agar (NA)GC–MSno


Oxalic Acid

Mass-Spectra

Compound Details

Synonymous names
oxalic acid
ethanedioic acid
144-62-7
Aktisal
Aquisal
oxalate
Oxiric acid
Oxaalzuur
Oxalsaeure
Kyselina stavelova
Acide oxalique
Acido ossalico
Caswell No. 625
Oxalicacid
Acidum oxalicum
Ethanedionic acid
NCI-C55209
Ethane-1,2-dioic acid
Oxaalzuur [Dutch]
Oxalsaeure [German]
Acide oxalique [French]
CCRIS 1454
Acido ossalico [Italian]
EPA Pesticide Chemical Code 009601
HSDB 1100
Kyselina stavelova [Czech]
HOOCCOOH
Oxalic acid anhydrous
AI3-26463
NSC 62774
Ethandisaeure
C2H2O4
BRN 0385686
Acid, Oxalic
EINECS 205-634-3
H2ox
UNII-9E7R5L6H31
DTXSID0025816
CHEBI:16995
9E7R5L6H31
MFCD00002573
NSC-62774
DTXCID805816
EC 205-634-3
4-02-00-01819 (Beilstein Handbook Reference)
bis(5-azaspiro[2.5]octan-8-ol)
bis((2R)-azetidine-2-carbonitrile)
bis(1-(3-methyloxetan-3-yl)ethan-1-amine)
C00209
Oxalic acid alpha polymorph
Oxalic acid diammonium salt
Wood bleach
CAS-144-62-7
OXD
OXALIPLATIN IMPURITY A (EP IMPURITY)
OXALIPLATIN IMPURITY A [EP IMPURITY]
NSC115893
Oxalic acid (aqueous)
Ethanedionate
Oxagel
2dua
2hwg
Oxalic Acid Dianion
Anhydrous oxalic acid
Ethane-1,2-dioate
Oxalic acid, 98%
Oxalic acid (8CI)
oxalic acid 2 hydrate
Oxalic acid, anhydrous
Oxalic acid 2-Hydrate
1o4n
1t5a
Oxalate standard for IC
Oxalic acid 10 microg/mL in Acetonitrile
WLN: QVVQ
Ethanedioic acid (9CI)
OXALIC ACID [MI]
Oxalic acid dihydrate ACS
Ultraplast Activate S 52
bmse000106
OXALIC ACID [HSDB]
OXALIC ACID [INCI]
NCIOpen2_000770
NCIOpen2_001022
NCIOpen2_001042
NCIOpen2_001202
NCIOpen2_008831
OXALIC ACID [VANDF]
OXALIC ACID, 99%
TETRADECANOIC-D27ACID
Oxalic acid /Ethanedioic acid
OXALIC ACID [WHO-DD]
Oxalic acid, AR, >=99%
Oxalic acid, LR, >=98%
CHEMBL146755
Oxalic acid, analytical standard
BDBM14674
HY-Y0262
NSC62774
STR01359
Tox21_202122
Tox21_303346
BBL003000
NCI-55209
s9354
STK379550
AKOS005449445
CCG-266020
DB03902
MCULE-6647815245
SB40938
SB40959
SB40985
Oxalic acid, ReagentPlus(R), >=99%
NCGC00249170-01
NCGC00257376-01
NCGC00259671-01
BP-21133
Oxalic acid, SAJ first grade, >=97.0%
CS-0013716
NS00077150
Oxalic acid, Vetec(TM) reagent grade, 98%
EN300-16428
purified grade, 99.999% trace metals basis
G73503
Oxalic acid, purum, anhydrous, >=97.0% (RT)
Q184832
J-007978
F1B1B2D7-C290-4CE6-8550-F25B202AFADE
F2191-0257
Oxalic acid, puriss. p.a., anhydrous, >=99.0% (RT)
Oxalic acid, purified grade, 99.999% trace metals basis
InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6
Oxalate standard for IC, 1.000 g/L in H2O, analytical standard
bis(tert-butyl 4-[3-(methanesulfonyloxy)propyl]piperazine-1-carboxylate)
48J
Microorganism:

Yes

IUPAC nameoxalic acid
SMILESC(=O)(C(=O)O)O
InchiInChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
FormulaC2H2O4
PubChem ID971
Molweight90.03
LogP-0.3
Atoms6
Bonds1
H-bond Acceptor4
H-bond Donor2
Chemical Classificationacids organic acids carboxylic acids
CHEBI-ID16995
Supernatural-IDSN0235377

mVOC Specific Details

Boiling Point
DegreeReference
NA National Institute of Occupational Safety and Health. NIOSH Pocket Guide to Chemical Hazards (full website version). https://www.cdc.gov/niosh/npg.
Volatilization
Based on an experimental Henry's Law constant of 1.4X10-10 atm-cu m/mole at 25 deg C(1), oxalic acid is essentially nonvolatile from water(2).
Literature: (1) Gaffney JS et al; Environ Sci Technol 21: 519-24 (1987) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990)
Soil Adsorption
Based on an average experimental water solubility of 220,000 mg/L at 25 deg C(1) and a regression derived equation(2), the Koc for undissociated oxalic acid can be estimated to be approximately 5. This Koc value indicates that oxalic acid will have very high mobility in soil(3); therefore, adsorption to soil and sediment may not be an important fate process. Based on pKa1 and pKa2 values of 1.25 and 4.28(4) respectively, oxalic acid will exist primarily as the oxalate ion under environmental conditions (pH 5-9). No experimental data are available to determine whether the oxalate ion will adsorb to sediment or soil more strongly than its estimated Koc value indicates(SRC).
Literature: (1) Yalkowsky SH et al; Arizona Data Base of Water Solubility (1989) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington DC: Amer Chem Soc pp. 4-9, 5-4, 5-10, 7-4, 7-5, 15-15 to 15-32 (1990) (3) Swann RL et al; Res Rev 85: 17-28 (1983) (4) Buxton GV et al; J Phys Chem Ref Data 17: 517-882 (1988)
Vapor Pressure
PressureReference
0.54 mm @ 105 deg CClayton, G. D. and F. E. Clayton (eds.). Patty's Industrial Hygiene and Toxicology: Volume 2A, 2B, 2C: Toxicology. 3rd ed. New York: John Wiley Sons, 1981-1982., p. 4936
MS-Links
Massbank-Links

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Simiaenarhizosphere of a soybean field in the province of Rajasthan, IndiaVaishnav et al. 2016
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas SimiaeNutrient broth; King's B agarGC/MSno