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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 ID78160
Molecular Weight (mg/mol)161.288
Molecular FormulaC6H11NS2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
IUPAC Name1-isothiocyanato-4-methylsulfanylbutane
Canonical SMILESCSCCCCN=C=S
PUBCHEM IUPAC INCHIKEYIHQDGXUYTSZGOG-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.687

Absorption and Metabolism information

XLOGP3 AA3
CACTVS TPSA69.8
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP982.269
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDASingle-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD501.1307 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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 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 DetailsReferences (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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