Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 35Q66Z1YCK
EPA CompTox DTXSID4068402

Structure

InChI Key DJJGBABLSKSRGV-UHFFFAOYSA-N
Smiles CCCCC#CCCCCCCCl
InChI
InChI=1S/C12H21Cl/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-4,7-12H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21Cl1
Molecular Weight 200.13
AlogP 4.37
Number of Rotational Bond 7.0
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 42513-36-0
NORMAN SUSDAT
FDA SRS 35Q66Z1YCK
PubChem 123509
ChemSpider 110104.0