4-Methylthiobutyl Isothiocyanate Details
: IUPAC Name
1-isothiocyanato-4-methylsulfanylbutane
:Chemical Class
Ester
:CAS Registry Number
4430-36-8
:Description
:Fragrance Type
Physical and Chemical properties
| PUBCHEM ID | 78160 |
| Molecular Weight (mg/mol) | 161.288 |
| Molecular Formula | C6H11NS2 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| IUPAC Name | 1-isothiocyanato-4-methylsulfanylbutane |
| Canonical SMILES | CSCCCCN=C=S |
| PUBCHEM IUPAC INCHIKEY | IHQDGXUYTSZGOG-UHFFFAOYSA-N |
| Solubility Level | 3 |
| Vapour Pressure | -1.687 |
Absorption and Metabolism information
| XLOGP3 AA | 3 |
| CACTVS TPSA | 69.8 |
| BBB Level | 1 |
| Absorption Level | 0 |
| EXT PPB#Prediction | 0 |
| AlogP98 | 2.269 |
| EXT CYP2D6#Prediction | 0 |
Toxicological Information
| Mouse Female FDA | Single-Carcinogen |
| Mouse Male FDA | Multi-Carcinogen |
| Rat Female FDA | Single-Carcinogen |
| Rat Male FDA | Non-Carcinogen |
| Ames Prediction | Non-Mutagen |
| Developmental / Reproductive Toxicity | Toxic |
| Rat Oral LD50 | 1.1307 g/kg_body_weight |
| Ocular Irritancy | Severe |
| 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 | 4430-36-8 | ABCC2 | Homo sapiens | 2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of ABCC2 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 2 | 4430-36-8 | ABCC2 | Homo sapiens | 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of ABCC2 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 3 | 4430-36-8 | ABCC2 | Homo sapiens | erucin results in increased expression of ABCC2 mRNA | increases^expression | 15896333 |
| 4 | 4430-36-8 | AKT1 | Homo sapiens | erucin results in increased phosphorylation of and results in increased activity of AKT1 protein | increases^activity|increases^phosphorylation | 15896333 |
| 5 | 4430-36-8 | CYP1A1 | Rattus norvegicus | erucin affects the expression of CYP1A1 mRNA | affects^expression | 22643862 |
| 6 | 4430-36-8 | CYP1A1 | Rattus norvegicus | erucin inhibits the reaction [Benzo(a)pyrene results in increased expression of CYP1A1 mRNA] | decreases^reaction|increases^expression | 22643862 |
| 7 | 4430-36-8 | CYP1A1 | Rattus norvegicus | erucin results in increased expression of CYP1A1 protein | increases^expression | 18823965|20833222 |
| 8 | 4430-36-8 | CYP1A2 | Rattus norvegicus | erucin results in increased expression of CYP1A2 protein | increases^expression | 20833222 |
| 9 | 4430-36-8 | CYP1B1 | Rattus norvegicus | erucin results in increased expression of CYP1B1 protein | increases^expression | 18823965|20833222 |
| 10 | 4430-36-8 | EPHX1 | Rattus norvegicus | erucin results in increased expression of EPHX1 protein | increases^expression | 21132492 |
| 11 | 4430-36-8 | GSTA1 | Rattus norvegicus | erucin results in increased expression of GSTA1 protein | increases^expression | 18823965 |
| 12 | 4430-36-8 | GSTA3 | Mus musculus | erucin results in increased activity of GSTA3 promoter | increases^activity | 19232536 |
| 13 | 4430-36-8 | GSTM1 | Rattus norvegicus | erucin results in increased expression of GSTM1 protein | increases^expression | 18823965 |
| 14 | 4430-36-8 | MAPK1 | Homo sapiens | erucin results in increased phosphorylation of and results in increased activity of MAPK1 protein | increases^activity|increases^phosphorylation | 15896333 |
| 15 | 4430-36-8 | MAPK3 | Homo sapiens | erucin results in increased phosphorylation of and results in increased activity of MAPK3 protein | increases^activity|increases^phosphorylation | 15896333 |
| 16 | 4430-36-8 | NQO1 | Homo sapiens | 2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of NQO1 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 17 | 4430-36-8 | NQO1 | Homo sapiens | 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of NQO1 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 18 | 4430-36-8 | NQO1 | Homo sapiens | erucin results in increased expression of NQO1 mRNA | increases^expression | 15896333 |
| 19 | 4430-36-8 | TXNRD1 | Homo sapiens | erucin results in increased expression of and results in increased activity of TXNRD1 protein | increases^activity|increases^expression | 15740016 |
| 20 | 4430-36-8 | TXNRD1 | Homo sapiens | erucin results in increased expression of TXNRD1 mRNA | increases^expression | 15740016 |
| 21 | 4430-36-8 | TXNRD1 | Homo sapiens | Selenium promotes the reaction [erucin results in increased expression of and results in increased activity of TXNRD1 protein] | increases^activity|increases^expression|increases^reaction | 15740016 |
| 22 | 4430-36-8 | UGT1A1 | Homo sapiens | 2-(2-amino-3-methoxyphenyl)-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of UGT1A1 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 23 | 4430-36-8 | UGT1A1 | Homo sapiens | 2-(4-morpholinyl)-8-phenyl-4H-1-benzopyran-4-one inhibits the reaction [erucin results in increased expression of UGT1A1 mRNA] | decreases^reaction|increases^expression | 15896333 |
| 24 | 4430-36-8 | UGT1A1 | Homo sapiens | erucin results in increased expression of UGT1A1 mRNA | increases^expression | 15896333 |
| 25 | 4430-36-8 | UGT1A6 | Rattus norvegicus | erucin results in increased expression of UGT1A6 protein | increases^expression | 21132492 |
| Serial No. | Activity Name | Details | References (PubMed) | Other details EPA (U.S) | Clinical Trials (U.S. NIH) |
|---|---|---|---|---|---|
| 1 | 4430-36-8 | 4-Methylthiobutyl Isothiocyanate |
Compound Image
2D Structure
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