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Erucin

CAT: 0931-T27282-01Size: 1 mL - 10 mM (in DMSO)Dry Ice: NoHazardous: No
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CAT#:0931-T27282-01Size:1 mL - 10 mM (in DMSO)
Selected
24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
4430-36-8
Target
NADPH, Cytochromes P450, Apoptosis, p53, GST
Related Pathways
Apoptosis, Oxidation-Reduction, Metabolism
Purity
0.9997
Bioactivity
Erucin (1-isothiocyanato-4-methylsulfanylbutane) is a dietary isothiocyanate produced by enzymatic hydrolysis of glucoErucin with potential cancer preventive effects, involved in apoptosis and cell cycle blockade through PARP-1 cleavage, p53 and p21, Cyp450, quinone reductase (QR), glutatione transferase (GST) and other pathways.
Smiles
S=C=NCCCCSC
Molecular Formula
C6H11NS2
Molecular Weight
161.29
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Erucin

Erucin is an isothiocyanate.

CAS Number4430-36-8
PubChem CID78160
IUPAC Name1-isothiocyanato-4-methylsulfanylbutane
Molecular FormulaC6H11NS2
Molecular Weight161.3
XLogP3
Topological Polar Surface Area69.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count9
Formal Charge0
Complexity97
SMILES
CSCCCCN=C=S
InChI
InChI=1S/C6H11NS2/c1-9-5-3-2-4-7-6-8/h2-5H2,1H3
InChIKey
IHQDGXUYTSZGOG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Erucin
CAS: 4430-36-8
CID: 78160
Formula: C6H11NS2
MW: 161.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight161.3
XLogP33
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass161.03329170
Monoisotopic Mass161.03329170
Topological Polar Surface Area69.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity97.2
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
T4867-01Erucic acid
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Alternative Products

CatalogName
GTR19197671-01Erucin
HY-121323RErucin (Standard)
MBS393145-011,2-Erucin (13Z)-3-Olein
AR-E01789-01Erucin (4- (Methylthiol) -1- (Isothiocyanato) butane)

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