AromaDb: A Database of Plant's Aroma Molecules

Benzothiazole Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
95-16-9
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID7222
Molecular Weight (mg/mol)135.19
Molecular FormulaC7H5NS
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count3
IUPAC Name
Canonical SMILESc2ccc1scnc1c2
PUBCHEM IUPAC INCHIKEYIOJUPLGTWVMSFF-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.154

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA66.39
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.264
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDASingle-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.445316
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 95-16-9 AHR Homo sapiens benzothiazole binds to AHR protein affects^binding 16705413
2 95-16-9 AHR Homo sapiens benzothiazole binds to AHR protein affects^binding 16705413
3 95-16-9 AHR Homo sapiens benzothiazole metabolite binds to AHR protein affects^binding 16705413
4 95-16-9 AHR Homo sapiens benzothiazole metabolite binds to AHR protein affects^binding 16705413
5 95-16-9 EPHX1 Rattus norvegicus benzothiazole results in increased expression of EPHX1 mRNA increases^expression 8951341
6 95-16-9 EPHX1 Rattus norvegicus benzothiazole results in increased expression of EPHX1 mRNA increases^expression 8951341
7 95-16-9 GABRA1 Bos taurus benzothiazole promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein binds to GABRB1 protein]] affects^binding|increases^activity|increases^reaction 14664509
8 95-16-9 GABRA1 Bos taurus benzothiazole promotes the reaction [gamma-Aminobutyric Acid results in increased activity of [GABRA1 protein binds to GABRB1 protein]] affects^binding|increases^activity|increases^reaction 14664509
9 95-16-9 GSTA2 Rattus norvegicus benzothiazole results in increased expression of GSTA2 mRNA increases^expression 8951341
10 95-16-9 GSTA2 Rattus norvegicus benzothiazole results in increased expression of GSTA2 mRNA increases^expression 8951341
11 95-16-9 GSTM1 Rattus norvegicus benzothiazole results in increased expression of GSTM1 mRNA increases^expression 8951341
12 95-16-9 GSTM1 Rattus norvegicus benzothiazole results in increased expression of GSTM1 mRNA increases^expression 8951341
13 95-16-9 GSTM2 Rattus norvegicus benzothiazole results in increased expression of GSTM2 mRNA increases^expression 8951341
14 95-16-9 GSTM2 Rattus norvegicus benzothiazole results in increased expression of GSTM2 mRNA increases^expression 8951341
15 95-16-9 TPO Sus scrofa benzothiazole results in decreased activity of TPO protein decreases^activity 25953703
16 95-16-9 TPO Sus scrofa benzothiazole results in decreased activity of TPO protein decreases^activity 25953703
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 95-16-9 Benzothiazole

Compound Image


2D Structure

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