1,3-Benzothiazole Details
: IUPAC Name
1,3-benzothiazole
:Chemical Class
Alcohol
:CAS Registry Number
95-16-9
:Description
:Fragrance Type
gasoline
Physical and Chemical properties
| PUBCHEM ID | 7222 |
| Molecular Weight (mg/mol) | 135.186 |
| Molecular Formula | C7H5NS |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| IUPAC Name | 1,3-benzothiazole |
| Canonical SMILES | c2ccc1scnc1c2 |
| PUBCHEM IUPAC INCHIKEY | IOJUPLGTWVMSFF-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -2.154 |
Absorption and Metabolism information
| XLOGP3 AA | |
| CACTVS TPSA | 41.1 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 1 |
| AlogP98 | 2.264 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Multi-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Multi-Carcinogen |
| Rat Male FDA | Single-Carcinogen |
| Ames Prediction | Mutagen |
| Developmental / Reproductive Toxicity | Non-Toxic |
| Rat Oral LD50 | 0.445316 g/kg_body_weight |
| Ocular Irritancy | Mild |
| Hepatotoxic#Prediction | 1 |
| Effected Human Genes |
Ecological Information
| Aerobic Biodegradability Prediction | Non-Degradable |
Hazard(s) Identification
| Physical hazards | not classified |
| Health hazards | Mild |
| Environmental hazards | not classified |
Compound Biological Activity
| Serial No. | Cas No | Gene Symbol | Organism | Interaction | Interaction Actions | PubMed 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 | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 95-16-9 | 1,3-Benzothiazole |
Compound Image
2D Structure
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