Keyword(s): Human Metabolites
Molecule Category Free-form
UNII K908VW4U2S
EPA CompTox DTXSID9059707

Structure

InChI Key QZLAEIZEPJAELS-UHFFFAOYSA-N
Smiles CC(C)(C)CC(C)(C)S
InChI
InChI=1S/C8H18S/c1-7(2,3)6-8(4,5)9/h9H,6H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18S1
Molecular Weight 146.11
AlogP 3.13
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 141-59-3
NORMAN SUSDAT
FDA SRS K908VW4U2S
PubChem 8851
ChemSpider 8519.0