Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4RGV3VL3B3
EPA CompTox DTXSID0069250

Structure

InChI Key KALOSERCJZNJMW-UHFFFAOYSA-N
Smiles CCCCC#CCCC#CCCCCCCCl
InChI
InChI=1S/C16H25Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h2-4,7-8,11-16H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H25Cl1
Molecular Weight 252.16
AlogP 5.15
Number of Rotational Bond 8.0
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 58444-07-8
NORMAN SUSDAT
FDA SRS 4RGV3VL3B3
PubChem 94048
ChemSpider 84876.0