ContaminantDB: metabolite BH 635-4of Tritosulfuron

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:54:11 UTC

Update Date

2016-11-09 01:22:55 UTC

Accession Number

CHEM043436

Identification

Common Name

metabolite BH 635-4of Tritosulfuron

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-[(C-Hydroxycarbonimidoyl)amino]-1-imino-N-[2-(trifluoromethyl)benzenesulfonyl]methanecarbamimidate	Generator
1-[(C-Hydroxycarbonimidoyl)amino]-1-imino-N-[2-(trifluoromethyl)benzenesulphonyl]methanecarbamimidate	Generator
1-[(C-Hydroxycarbonimidoyl)amino]-1-imino-N-[2-(trifluoromethyl)benzenesulphonyl]methanecarbamimidic acid	Generator

Chemical Formula

C₁₀H₁₀F₃N₅O₄S

Average Molecular Mass

353.280 g/mol

Monoisotopic Mass

353.041 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-[(C-hydroxycarbonimidoyl)amino]-1-imino-N-[2-(trifluoromethyl)benzenesulfonyl]methanecarbamimidic acid

Traditional Name

1-(C-hydroxycarbonimidoylamino)-1-imino-N-[2-(trifluoromethyl)benzenesulfonyl]methanecarbamimidic acid

SMILES

OC(=N)NC(=N)N=C(O)NS(=O)(=O)C1=CC=CC=C1C(F)(F)F

InChI Identifier

InChI=1S/C10H10F3N5O4S/c11-10(12,13)5-3-1-2-4-6(5)23(21,22)18-9(20)17-7(14)16-8(15)19/h1-4H,(H6,14,15,16,17,18,19,20)

InChI Key

WBSGOTBBRAWAJI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonamides

Direct Parent

Benzenesulfonamides

Alternative Parents

Substituents

Benzenesulfonamide
Trifluoromethylbenzene
Benzenesulfonyl group
Sulfonylurea
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Aminosulfonyl compound
Isourea
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidic acid derivative
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Alkyl fluoride
Imine
Organic oxide
Organic nitrogen compound
Alkyl halide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.02 g/L	ALOGPS
logP	1.37	ALOGPS
logP	-1.5	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	-14	ChemAxon
pKa (Strongest Basic)	14.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	92.85 m³·mol⁻¹	ChemAxon
Polarizability	27.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0imi-0079000000-76df99b57d04485988e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02di-2091000000-9b35793292c6a8b6dd52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0097-9660000000-0508bba2517917d5d49c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4l-3149000000-b05b5c1e9efa04a746b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05fr-1093000000-a4e03c1cfa03ff3253dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-9340000000-678311703c1c1f88ec4b	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

metabolite BH 635-4of Tritosulfuron (CHEM043436)

Structure for CHEM043436: metabolite BH 635-4of Tritosulfuron