Results for:
chemical Classification: quinolines

Isoquinoline

Compound Details

Synonymous names
ISOQUINOLINE
119-65-3
2-Benzazine
2-Azanaphthalene
Benzo[c]pyridine
Isochinolin
beta-Quinoline
Benzo(c)pyridine
2-Benzanine
3,4-Benzopyridine
Isoquinoline-5,8-D2
.beta.-Quinoline
FEMA No. 2978
NSC 3395
JGX76Y85M6
DTXSID2047644
CHEBI:16092
NSC-3395
2241982-85-2
ISQ
Isochinolin [Czech]
CCRIS 5752
EINECS 204-341-8
isoquinolin
UNII-JGX76Y85M6
beta -quinoline
AI3-10035
Isoquinoline, tech
MFCD00006898
Isoquinoline, 97%
ISOQUINOLINE [MI]
EC 204-341-8
ISOQUINOLINE [FHFI]
SCHEMBL9654
WLN: T66 CNJ
CHEMBL12315
SCHEMBL4543153
SCHEMBL6506458
SCHEMBL8569035
DTXCID0027644
BDBM60921
FEMA 2978
Isoquinoline, analytical standard
NSC3395
AMY38996
BCP23537
BCP27363
Tox21_302503
BBL011362
MFCD31699977
STL146455
AKOS000119148
CS-W013448
DB04329
HY-W012732
MCULE-5359867154
PS-5337
RTE3_000001
Isoquinoline, technical grade, 90-92%
NCGC00188120-01
NCGC00256872-01
CAS-119-65-3
SY246282
8-(1,4-diazepan-1-ylsulfonyl)isoquinoline
DB-003694
I0182
NS00010835
EN300-19121
PK04_181276
C06323
F52665
A804333
AC-907/25014235
Q412316
W-108502
F0001-0310
Z104472854
InChI=1/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7
2-Azanaphthalene; 2-Benzazine; Benzo[c]pyridine; Benzopyridine; NSC 3395; ?-Quinoline
Microorganism:

Yes

IUPAC nameisoquinoline
SMILESC1=CC=C2C=NC=CC2=C1
InchiInChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
FormulaC9H7N
PubChem ID8405
Molweight129.16
LogP2.1
Atoms10
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationnitrogen compounds isoquinolines aromatic compounds
CHEBI-ID16092
Supernatural-IDSN0017172

Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Sp.DYGS mediaHS-SPME/GC-MSno


4-methylquinoline

Mass-Spectra

Compound Details

Synonymous names
Lepidine
4-METHYLQUINOLINE
491-35-0
Quinoline, 4-methyl-
Cincholepidine
Lepidin
p-Methylquinoline
4-Lepidine
4-methyl-quinoline
gamma-Methylquinoline
CCRIS 2894
HSDB 7153
NSC 3412
MFCD00006784
AI3-24277
.gamma.-Methylquinoline
DTXSID7047067
CHEBI:48983
NSC-3412
116169T3O8
4-methyl quinoline
EINECS 207-734-2
BRN 0110926
Lepidine (4-Methylquinoline)
UNII-116169T3O8
Lepidine, 99%
methyl-4 isoquinoleine
LEPIDINE [MI]
CHEMBL9734
SCHEMBL31559
4-Methylquinoline, >=99%
5-20-07-00389 (Beilstein Handbook Reference)
DTXCID5027067
NSC3412
AMY13842
BCP27150
STR06140
Tox21_301829
AKOS000119150
MCULE-8999201921
PS-3771
NCGC00184238-01
NCGC00184238-02
NCGC00184238-03
NCGC00184238-04
NCGC00184238-05
NCGC00184238-06
NCGC00184238-07
NCGC00184238-08
NCGC00184238-09
NCGC00184238-10
NCGC00256086-01
CAS-491-35-0
DB-013319
L0024
NS00012990
EN300-19081
A22510
H10212
J-515822
Q6527408
F0001-1281
Z104472668
InChI=1/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H
Microorganism:

Yes

IUPAC name4-methylquinoline
SMILESCC1=CC=NC2=CC=CC=C12
InchiInChI=1S/C10H9N/c1-8-6-7-11-10-5-3-2-4-9(8)10/h2-7H,1H3
FormulaC10H9N
PubChem ID10285
Molweight143.18
LogP2.6
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids nitrogen compounds quinolines aromatic compounds
CHEBI-ID48983
Supernatural-IDSN0235434

mVOC Specific Details

Boiling Point
DegreeReference
261-263 deg CO'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 973
Volatilization
The Henry's Law constant for 4-methylquinoline is estimated as 7.6X10-7 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that 4-methylquinoline is expected to be essentially nonvolatile from water surfaces(2). 4-Methylquinoline is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 6.4X10-3 mm Hg(3).
Literature: (1) Meylan WM, Howard PH; Environ Toxicol Chem 10: 1283-93 (1991) (2) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990) (3) Walton J; Eng Sci Data Item 77019, p. 29 (1977)
Solubility
Slightly soluble in water
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Soluble in ethanol, ether, and acetone.
Literature: Lide, DR (ed.). CRC Handbook of Chemistry and Physics. 81st Edition. CRC Press LLC, Boca Raton: FL 2000, p. 3-308
Literature: #Miscible with alcohol and benzene
Literature: O'Neil, M.J. (ed.). The Merck Index - An Encyclopedia of Chemicals, Drugs, and Biologicals. 13th Edition, Whitehouse Station, NJ: Merck and Co., Inc., 2001., p. 973
Literature: #Soluble in mineral acid; insoluble in alkali
Literature: Lide, D.R., G.W.A. Milne (eds.). Handbook of Data on Organic Compounds. Volume I. 3rd ed. CRC Press, Inc. Boca Raton ,FL. 1994., p. V5 4875
Literature: #In water, 783 mg/liter @ 25 deg C
Literature: Meylan WM et al; Environ Toxicol Chem 15: 100-106 (1996)
Soil Adsorption
The Koc of 4-methylquinoline is estimated as 630(SRC), using a log Kow of 2.61(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-methylquinoline is expected to have low mobility in soil(SRC). The pKa of 4-methylquinoline is 5.67(4), indicating that this compound will partially exist in cation form in the environment and cations generally adsorb to organic carbon and clay more strongly than their neutral counterparts(5).
Literature: (1) Hansch C et al; Exploring QSAR. Hydrophobic, Electronic, and Steric Constants. ACS Prof Ref Book. Heller SR, consult. ed., Washington, DC: Amer Chem Soc p. 68 (1995) (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) Perrin DD; Dissociation constants of organic bases in aqueous solution. IUPAC Chem Data Ser, Buttersworth, London (1965) (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
6.4X10-3 mm Hg @ 20 deg C /Extrapolated/Walton J; Eng Sci Data Item 77019, p. 29 (1977)
Massbank-Links

Species emitting the compound
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaEscherichia ColiLBTD/GC-MSno
ProkaryotaMyxococcus Xanthusn/an/ano
ProkaryotaStreptomyces Caviscabiesn/an/ano
ProkaryotaStreptomyces Sp.n/an/ano
ProkaryotaStigmatella Aurantiacan/an/ano
ProkaryotaMyxobacterium Sp.n/an/ano
ProkaryotaBacillus SubtilisTryptone soy broth (TSB)HPLCno


3-methylquinoline

Compound Details

Synonymous names
3-METHYLQUINOLINE
612-58-8
Quinoline, 3-methyl-
3-methyl-quinoline
3-Methyl-1-benzazine
CCRIS 2896
NSC 109149
MFCD00014661
beta-Methylquinoline
1YC9RBW2G0
CHEMBL195661
CHEBI:20140
NSC-109149
3-methyl quinoline
EINECS 210-315-7
UNII-1YC9RBW2G0
BRN 0110325
3-Methylquinoline, 99%
SCHEMBL2938
METHYLQUINOLINE, 3-
5-20-07-00388 (Beilstein Handbook Reference)
DTXSID60210108
AM1098
BDBM50159256
c0070
NSC109149
AKOS002337541
CS-W016413
MCULE-2515343093
SB67444
AC-27345
DS-15139
Quinoline, 3-methyl- (7CI,8CI,9CI)
SY048469
DB-053823
M0782
NS00034623
EN300-79890
A833130
Q27109284
Z1217215047
InChI=1/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H
Microorganism:

Yes

IUPAC name3-methylquinoline
SMILESCC1=CC2=CC=CC=C2N=C1
InchiInChI=1S/C10H9N/c1-8-6-9-4-2-3-5-10(9)11-7-8/h2-7H,1H3
FormulaC10H9N
PubChem ID11926
Molweight143.18
LogP2.5
Atoms11
Bonds0
H-bond Acceptor1
H-bond Donor0
Chemical Classificationbenzenoids nitrogen compounds quinolines aromatic compounds
CHEBI-ID20140
Supernatural-IDSN0074696

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaArthrobacter Agilisnarhizosphere of maize plantsVelázquez-Becerra et al. 2011
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaArthrobacter AgilisLB medium/NA mediumSPME-GC/MSno


Isoquinoline-1-carbonitrile

Mass-Spectra

Compound Details

Synonymous names
isoquinoline-1-carbonitrile
1198-30-7
1-Cyanoisoquinoline
1-Isoquinolinecarbonitrile
Isoquinaldonitrile
Y94LJ44YSD
MFCD00134166
UNII-Y94LJ44YSD
NSC 203335
NSC-203335
isoquinolinecarbonitrile
isoquinaldinic nitrile
1-cyano-isoquinoline
NSC203335
Maybridge1_002114
1-isoquinoline carbonitrile
BIDD:GT0021
SCHEMBL251028
HMS547I02
1-Isoquinolinecarbonitrile, 99%
DTXSID20308378
CCG-45292
STK774048
AKOS001295409
AB03726
MCULE-7137840271
PS-5499
AM807134
SY034107
DB-004631
CS-0041586
EN300-25592
AQ-776/40170967
isoquinoline-1-carbonitrile;1-CYANOISOQUINOLINE
SR-01000635070-1
W-205071
Z212046230
125771-26-8
Microorganism:

Yes

IUPAC nameisoquinoline-1-carbonitrile
SMILESC1=CC=C2C(=C1)C=CN=C2C#N
InchiInChI=1S/C10H6N2/c11-7-10-9-4-2-1-3-8(9)5-6-12-10/h1-6H
FormulaC10H6N2
PubChem ID306057
Molweight154.17
LogP2.3
Atoms12
Bonds0
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids nitrogen compounds isoquinolines nitriles

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaPseudomonas Sp.antifungal activity against Thielaviopsis ethacetica mycelial growthBrazilian Biorenewables National Laboratory – LNBR/CNPEM Microorganism Collection, Campinas, SP; isolatedfrom soil and roots of highly productive sugarcane-producing regions; BrazilFreitas et al. 2022
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaPseudomonas Sp.LB mediaHS-SPME/GC-MSno
ProkaryotaMyxobacterium Sp.n/an/ano


2,3,9,11-tetrachloro-5,6-dihydrobenzo[c]acridine-7-carbaldehyde

Compound Details

Synonymous names
JTPNBFMWIPOXHM-UHFFFAOYSA-N
2,3,9,11-Tetrachloro-5,6-dihydrobenzo[c]acridine-7-carbaldehyde #
5,6-Dihydro-2,3,9,11-tetrachlorobenz[c]acridine-7-carboxal dehyde
Microorganism:

No

IUPAC name2,3,9,11-tetrachloro-5,6-dihydrobenzo[c]acridine-7-carbaldehyde
SMILESC1CC2=C(C3=CC(=C(C=C31)Cl)Cl)N=C4C(=CC(=CC4=C2C=O)Cl)Cl
InchiInChI=1S/C18H9Cl4NO/c19-9-4-12-13(7-24)10-2-1-8-3-14(20)15(21)6-11(8)17(10)23-18(12)16(22)5-9/h3-7H,1-2H2
FormulaC18H9Cl4NO
PubChem ID633928
Molweight397.1
LogP6.1
Atoms24
Bonds1
H-bond Acceptor2
H-bond Donor0
Chemical Classificationaldehydes aromatic compounds benzenoids chlorides halogenated compounds heterocyclic compounds quinolines

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus NigerKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Nigerinoculated potato samplesGC-MSno


1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)isoquinoline

Compound Details

Synonymous names
1-(3,4-Diethoxybenzyl)-6,7-diisopropoxy-isoquinoline
SCHEMBL2460329
OUYDQUYVGBGFKZ-UHFFFAOYSA-N
Microorganism:

Yes

IUPAC name1-[(3,4-diethoxyphenyl)methyl]-6,7-di(propan-2-yloxy)isoquinoline
SMILESCCOC1=C(C=C(C=C1)CC2=NC=CC3=CC(=C(C=C32)OC(C)C)OC(C)C)OCC
InchiInChI=1S/C26H33NO4/c1-7-28-23-10-9-19(14-24(23)29-8-2)13-22-21-16-26(31-18(5)6)25(30-17(3)4)15-20(21)11-12-27-22/h9-12,14-18H,7-8,13H2,1-6H3
FormulaC26H33NO4
PubChem ID634584
Molweight423.5
LogP6.3
Atoms31
Bonds10
H-bond Acceptor5
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids ethers heterocyclic compounds isoquinolines nitrogen compounds

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Pectobacterium CarotovorumKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Pectobacterium Carotovoruminoculated potato samplesGC-MSno


Quinoline-4-sulfonic Acid

Compound Details

Synonymous names
Quinoline-4-sulfonic Acid
6046-42-0
4-Quinolinesulfonic acid
4-Quinolinesulfonic acid, AldrichCPR
dimethyltetrasulfide
Quinoline-4-sulfonicAcid
SCHEMBL11166296
DTXSID20403539
MFCD03426331
AKOS027381182
MCULE-1916309184
DB-072798
CS-0258117
EN300-69141
Z1079443330
Microorganism:

Yes

IUPAC namequinoline-4-sulfonic acid
SMILESC1=CC=C2C(=C1)C(=CC=N2)S(=O)(=O)O
InchiInChI=1S/C9H7NO3S/c11-14(12,13)9-5-6-10-8-4-2-1-3-7(8)9/h1-6H,(H,11,12,13)
FormulaC9H7NO3S
PubChem ID4462285
Molweight209.22
LogP-0.3
Atoms14
Bonds1
H-bond Acceptor4
H-bond Donor1
Chemical Classificationsulfur compounds aromatic compounds benzenoids quinolines nitrogen compounds sulfonyls

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
ProkaryotaMyxobacterium Sp.n/aNADickschat et al. 2004
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
ProkaryotaMyxobacterium Sp.n/an/ano


(E)-3-(1,3-benzodioxol-5-yl)-1-quinolin-2-ylprop-2-en-1-one

Compound Details

Synonymous names
AZVIRQANECFTPT-WEVVVXLNSA-N
3-(3,4-(Methylenedioxy)phenyl)-1-(2-quinolyl)-2-propen-1-one
(2E)-3-(1,3-Benzodioxol-5-yl)-1-(2-quinolinyl)-2-propen-1-one #
Microorganism:

No

IUPAC name(E)-3-(1,3-benzodioxol-5-yl)-1-quinolin-2-ylprop-2-en-1-one
SMILESC1OC2=C(O1)C=C(C=C2)C=CC(=O)C3=NC4=CC=CC=C4C=C3
InchiInChI=1S/C19H13NO3/c21-17(16-8-7-14-3-1-2-4-15(14)20-16)9-5-13-6-10-18-19(11-13)23-12-22-18/h1-11H,12H2/b9-5+
FormulaC19H13NO3
PubChem ID5378612
Molweight303.3
LogP4.1
Atoms23
Bonds3
H-bond Acceptor4
H-bond Donor0
Chemical Classificationaromatic compounds benzenoids dioxolanes heterocyclic compounds ketones nitrogen compounds quinolines

mVOC Specific Details


Species emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
Aspergillus FlavusKate et al. 2023
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
Aspergillus Flavusinoculated potato samplesGC-MSno