Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5074008

Structure

InChI Key NUBKYCCXDNYHLQ-UHFFFAOYSA-N
Smiles CCCC(C)(C)C(=O)Cl
InChI
InChI=1S/C7H13ClO/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13Cl1O1
Molecular Weight 148.07
AlogP 2.58
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 17.07
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 15721-22-9
NORMAN SUSDAT
PubChem 519171
ChemSpider 16383.0