Results for:
chemical Classification: azines

1,4-dioxido-1,2,4,5-tetrazine-1,4-diium-3,6-diamine

Compound Details

Synonymous names

153757-93-8

1,2,4,5-Tetrazine-3,6-diamine, 1,4-dioxide

1-hydroxy-6-imino-4-oxido-1,2,4,5-tetrazin-4-ium-3-amine

CID 588892

1,4-dioxido-1,2,4,5-tetrazine-1,4-diium-3,6-diamine

SCHEMBL7196120

DTXSID80343301

STK558043

AKOS005484135

1,2,4,5-tetrazine-3,6-diamine 1,4-dioxide

3,6-diamino-1,2,4,5-tetrazine-1,4-dioxide

Microorganism:

Yes

IUPAC name

1,4-dioxido-1,2,4,5-tetrazine-1,4-diium-3,6-diamine

SMILES

C1(=N[N+](=C(N=[N+]1[O-])N)[O-])N

Inchi

InChI=1S/C2H4N6O2/c3-1-5-8(10)2(4)6-7(1)9/h(H2,3,5)(H2,4,6)

Formula

C₂H₄N₆O₂

PubChem ID

135443984

Molweight

144.09

LogP

-2.9

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

amines azines heterocyclic compounds nitrogen compounds

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

Pyrimidine

Compound Details

Synonymous names

PYRIMIDINE

289-95-2

1,3-Diazine

Metadiazine

m-Diazine

1,3-Diazabenzene

Miazine

Pyrimidine base

pyrimidin

1,3-Diazin

CHEBI:16898

UNII-K8CXK5Q32L

EINECS 206-026-0

K8CXK5Q32L

NSC 89305

NSC-89305

25247-63-6

DTXSID1051228

EC 206-026-0

pyrimidine phase I

NSC89305

pyrimidine phase II

pyrimidine phase IV

MFCD00006059

Pyrimidine dimer

Pyrimidine, dimer

PYRIMIDINE [MI]

Epitope ID:140100

Pyrimidine, >=98.0%

CHEMBL15562

AMY390

DTXCID4029850

HY-Y0519

AKOS015892547

SY021098

CS-0015301

NS00009251

P0662

EN300-80760

C00396

H10864

A819713

Q207722

W-202211

InChI=1/C4H4N2/c1-2-5-4-6-3-1/h1-4

Z2768165052

P1R

Microorganism:

Yes

IUPAC name

pyrimidine

SMILES

C1=CN=CN=C1

Inchi

InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H

Formula

C₄H₄N₂

PubChem ID

9260

Molweight

80.09

LogP

-0.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

aromatic compounds azines nitrogen compounds heterocyclic compounds

CHEBI-ID

16898

Supernatural-ID

SN0059910

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS063101

Massbank Spectrum MSBNK-RIKEN_ReSpect-PS063102

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Prokaryota	Staphylococcus Aureus	NA	NA	Zhu et al. 2010
Prokaryota	Streptococcus Pneumoniae	NA	NA	Kaeslin et al. 2021
Prokaryota	Ignatzschineria Indica		pig (Sus scrofa domesticus) carcass	Cernosek et al. 2020

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Prokaryota	Staphylococcus Aureus	TSB	SESI-MS	no
Prokaryota	Streptococcus Pneumoniae	BHI	SESI-MS	no
Prokaryota	Ignatzschineria Indica	Nutrient Agar	SPME-GC-MS	no

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) Benzenecarbothioate

Compound Details

Synonymous names

MLS002706792

S-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl) benzenecarbothioate

NSC118349

CHEMBL1719648

DTXSID40946993

NADNGNYULOPOGE-UHFFFAOYSA-N

STK970951

AKOS002346542

MCULE-4760471751

NSC-118349

SMR001574191

AB00682022-01

1,2,4-Triazine-3,5(2H,4H)-dione, 6-benzoylthio-

S-(3,5-Dihydroxy-1,2,4-triazin-6-yl) benzenecarbothioate

S-(3,5-Dioxo-2,3,4,5-tetrahydro-1,2,4-triazin-6-yl) benzenecarbothioate #

Microorganism:

Yes

IUPAC name

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) benzenecarbothioate

SMILES

C1=CC=C(C=C1)C(=O)SC2=NNC(=O)NC2=O

Inchi

InChI=1S/C10H7N3O3S/c14-7-8(12-13-10(16)11-7)17-9(15)6-4-2-1-3-5-6/h1-5H,(H2,11,13,14,16)

Formula

C₁₀H₇N₃O₃S

PubChem ID

273249

Molweight

249.25

LogP

1.5

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

sulfur compounds carbamides nitrogen compounds sulfides amides azines thioethers

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
Eukaryota	Saccharomyces Cerevisiae	NA	NA	Harris et al. 2021

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
Eukaryota	Saccharomyces Cerevisiae	malt extract broth	HS-SPME with GC-MS	no

1,2,4-triazine

Compound Details

Synonymous names

1,2,4-Triazine

290-38-0

[1,2,4]Triazine

as-Triazine

1,2,5-Triazine; as-Triazine

1,2,4-Triazine (>90%)

CHEBI:38057

DTXSID50183190

MFCD07186237

ZB0702

AKOS006286514

SB36408

SY291601

CS-0450545

InChI=1/C3H3N3/c1-2-5-6-3-4-1/h1-3

Q27117363

Microorganism:

IUPAC name

1,2,4-triazine

SMILES

C1=CN=NC=N1

Inchi

InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H

Formula

C₃H₃N₃

PubChem ID

67520

Molweight

81.08

LogP

-0.8

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

nitrogen compounds heterocyclic compounds azines

CHEBI-ID

38057

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Aspergillus Flavus			Kate et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Aspergillus Flavus	inoculated potato samples	GC-MS	no

1,2,4,5-tetrazine

Compound Details

Synonymous names

1,2,4,5-TETRAZINE

290-96-0

s-Tetrazine

sym-Tetrazine

1,2,4,5-Tetraazine

s-Tetrazine (8CI)

1,2,4,5-Tetraazine #

CHEBI:39320

DTXSID90183194

CS-M0126

MFCD01682602

SY013765

DB-225860

F52551

A936718

InChI=1/C2H2N4/c1-3-5-2-6-4-1/h1-2

Q27119812

Microorganism:

Yes

IUPAC name

1,2,4,5-tetrazine

SMILES

C1=NN=CN=N1

Inchi

InChI=1S/C2H2N4/c1-3-5-2-6-4-1/h1-2H

Formula

C₂H₂N₄

PubChem ID

9263

Molweight

82.06

LogP

-1.4

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

nitrogen compounds heterocyclic compounds azines

CHEBI-ID

39320

mVOC Specific Details

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Aspergillus Niger			Kate et al. 2023
	Pectobacterium Carotovorum			Kate et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Aspergillus Niger	inoculated potato samples	GC-MS	no
	Pectobacterium Carotovorum	inoculated potato samples	GC-MS	no

5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Compound Details

Synonymous names

Phenallymal

Alphenal

Alpheba

Phenallymalum

Allofenyl

Alphenate

Fenallymal

Prophenal

Allophenylum

115-43-5

Alphasem

Tubergal

5-Allyl-5-phenylbarbituric acid

5-Phenyl-5-allylbarbituric acid

BARBITURIC ACID, 5-ALLYL-5-PHENYL-

Acido 5-fenil-5-allilbarbiturico

5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

7T7L08Q9JI

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-5-(2-propenyl)-

5-Phenyl-5-(2-propenyl)-2,4,6(1H,3H,5H)-pyrimidinetrione

Dorlotin

Luxomnin

Alphenal (1mg/ml in Acetonitrile)

5-Allyl-5-phenylbarbitursaeure

EINECS 204-089-9

BRN 0227510

UNII-7T7L08Q9JI

Acido 5-fenil-5-allilbarbiturico [Italian]

PHENALLYMAL [MI]

5-24-09-00334 (Beilstein Handbook Reference)

SCHEMBL715099

5-allyl-5-phenylpyrimidine-2,4,6(1h,3h,5h)-trione

DTXSID60150919

CHEBI:134993

STK299181

AKOS003382444

5-ALLYL-5-PHENYL-BARBITURIC ACID

NS00023739

Q414954

SR-01000883751

SR-01000883751-1

5-Allyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione #

5-phenyl-5-(prop-2-en-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione

Microorganism:

IUPAC name

5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

SMILES

C=CCC1(C(=O)NC(=O)NC1=O)C2=CC=CC=C2

Inchi

InChI=1S/C13H12N2O3/c1-2-8-13(9-6-4-3-5-7-9)10(16)14-12(18)15-11(13)17/h2-7H,1,8H2,(H2,14,15,16,17,18)

Formula

C₁₃H₁₂N₂O₃

PubChem ID

8274

Molweight

244.25

LogP

1.7

Atoms

Bonds

H-bond Acceptor

H-bond Donor

Chemical Classification

nitrogen compounds heterocyclic compounds carbamides benzenoids azines aromatic compounds

CHEBI-ID

134993

Supernatural-ID

SN0415631

mVOC Specific Details

Massbank-Links

Massbank Spectrum MSBNK-Fac_Eng_Univ_Tokyo-JP003814

Species emitting the compound

Kingdom	Species	Biological Function	Origin/Habitat	Reference
	Aspergillus Flavus			Kate et al. 2023

Method

Kingdom	Species	Growth Medium	Applied Method	Verification
	Aspergillus Flavus	inoculated potato samples	GC-MS	no

Results for: chemical Classification: azines

1,4-dioxido-1,2,4,5-tetrazine-1,4-diium-3,6-diamine

Compound Details

mVOC Specific Details

Pyrimidine

Compound Details

mVOC Specific Details

S-(3,5-dioxo-2H-1,2,4-triazin-6-yl) Benzenecarbothioate

Compound Details

mVOC Specific Details

1,2,4-triazine

Compound Details

mVOC Specific Details

1,2,4,5-tetrazine

Compound Details

mVOC Specific Details

5-phenyl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Compound Details

mVOC Specific Details

Results for:
chemical Classification: azines