Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QGW37917VO
EPA CompTox DTXSID0064206

Structure

InChI Key LHNRHYOMDUJLLM-UHFFFAOYSA-N
Smiles CCCCCCSCCCCCC
InChI
InChI=1S/C12H26S/c1-3-5-7-9-11-13-12-10-8-6-4-2/h3-12H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H26S1
Molecular Weight 202.18
AlogP 4.88
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 10.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 6294-31-1
NORMAN SUSDAT
FDA SRS QGW37917VO
PubChem 80517
ChemSpider 72716.0