Keyword(s): Human Metabolites
Molecule Category Free-form
UNII P7RYK2R5AD
EPA CompTox DTXSID70147916

Structure

InChI Key VEOZBFFLKPBVIY-UHFFFAOYSA-N
Smiles CCOC(=O)CCCCC(=O)Cl
InChI
InChI=1S/C8H13ClO3/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H13Cl1O3
Molecular Weight 192.06
AlogP 1.88
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 43.37
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 1071-71-2
NORMAN SUSDAT
FDA SRS P7RYK2R5AD
PubChem 14065
ChemSpider 13446.0