ContaminantDB: Butanedioic acid, (2-benzothiazolylthio)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:55:12 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015611

Identification

Common Name

Butanedioic acid, (2-benzothiazolylthio)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1,3-Benzothiazol-2-ylsulfanyl)butanedioate	Generator
2-(1,3-Benzothiazol-2-ylsulphanyl)butanedioate	Generator
2-(1,3-Benzothiazol-2-ylsulphanyl)butanedioic acid	Generator

Chemical Formula

C₁₁H₉NO₄S₂

Average Molecular Mass

283.320 g/mol

Monoisotopic Mass

282.997 g/mol

CAS Registry Number

95154-01-1

IUPAC Name

2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

Traditional Name

2-(1,3-benzothiazol-2-ylsulfanyl)butanedioic acid

SMILES

OC(=O)CC(SC1=NC2=CC=CC=C2S1)C(O)=O

InChI Identifier

InChI=1S/C11H9NO4S2/c13-9(14)5-8(10(15)16)18-11-12-6-3-1-2-4-7(6)17-11/h1-4,8H,5H2,(H,13,14)(H,15,16)

InChI Key

KRDSXENYLDIORL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazoles

Sub Class

Not Available

Direct Parent

Benzothiazoles

Alternative Parents

Substituents

1,3-benzothiazole
Aryl thioether
Thia fatty acid
Alkylarylthioether
Dicarboxylic acid or derivatives
Benzenoid
Fatty acyl
Azole
Thiazole
Heteroaromatic compound
Sulfenyl compound
Thioether
Carboxylic acid
Carboxylic acid derivative
Azacycle
Organic oxide
Organopnictogen compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.16 g/L	ALOGPS
logP	1.51	ALOGPS
logP	2.52	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	3.94	ChemAxon
pKa (Strongest Basic)	1.01	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.12 m³·mol⁻¹	ChemAxon
Polarizability	26.8 Å³	ChemAxon
Number of Rings	2	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	splash10-014i-0190000000-523faabfd0c3e616ac09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-066r-5190000000-3b4d9f940c28040a74ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-1920000000-efafcf8dd69b9c43e2cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01qi-0190000000-1859668408b795b5c9e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0940000000-a7402838295c244f66e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0900000000-a34b8d14f25ec171cc2f	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

5463760

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

Butanedioic acid, (2-benzothiazolylthio)- (CHEM015611)

Structure for CHEM015611: Butanedioic acid, (2-benzothiazolylthio)-