ContaminantDB: 2,4-dichloro-5-sulfamoylbenzoic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:06:54 UTC

Update Date

2016-11-09 01:23:19 UTC

Accession Number

CHEM045338

Identification

Common Name

2,4-dichloro-5-sulfamoylbenzoic acid

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
2,4-Dichloro-5-sulfamoylbenzoate	Generator
2,4-Dichloro-5-sulphamoylbenzoate	Generator
2,4-Dichloro-5-sulphamoylbenzoic acid	Generator
Lasamide	MeSH

Chemical Formula

C₇H₅Cl₂NO₄S

Average Molecular Mass

270.080 g/mol

Monoisotopic Mass

268.932 g/mol

CAS Registry Number

2736-23-4

IUPAC Name

2,4-dichloro-5-sulfamoylbenzoic acid

Traditional Name

2,4-dichloro-5-sulfamoylbenzoic acid

SMILES

NS(=O)(=O)C1=C(Cl)C=C(Cl)C(=C1)C(O)=O

InChI Identifier

InChI=1S/C7H5Cl2NO4S/c8-4-2-5(9)6(15(10,13)14)1-3(4)7(11)12/h1-2H,(H,11,12)(H2,10,13,14)

InChI Key

ZSHHRBYVHTVRFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzoic acids. These are benzoic acids having two chlorine atoms attached to the carboxylated benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Dichlorobenzoic acids

Alternative Parents

Substituents

2,4-dichlorobenzoic acid
Benzenesulfonamide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
Halobenzoic acid
4-halobenzoic acid
Benzenesulfonyl group
Benzoyl
1,3-dichlorobenzene
1-carboxy-2-haloaromatic compound
Chlorobenzene
Halobenzene
Aryl halide
Organosulfonic acid amide
Aryl chloride
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Vinylogous halide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organochloride
Organooxygen compound
Organosulfur compound
Organic oxide
Organic nitrogen compound
Organic oxygen compound
Organohalogen compound
Hydrocarbon derivative
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	0.27 g/L	ALOGPS
logP	1.83	ALOGPS
logP	1.44	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	97.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.08 m³·mol⁻¹	ChemAxon
Polarizability	22.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0uxr-0090000000-90003822bfdb73bf0a8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0190000000-9dc1f55b685541a93c13	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-0960000000-431c35c21d6cb8b297c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-2fa462c6366abcc08896	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01b9-0090000000-a8c841577e6084f3c219	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9400000000-35c0a90b66d831734fef	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

17655

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

2,4-dichloro-5-sulfamoylbenzoic acid (CHEM045338)

Structure for CHEM045338: 2,4-dichloro-5-sulfamoylbenzoic acid