Keyword(s): Human Metabolites
Molecule Category Free-form
UNII CK9J9H8AZV
EPA CompTox DTXSID5063782

Structure

InChI Key RXRRMKNUVQKPIQ-UHFFFAOYSA-N
Smiles CCCCOCCOC(=O)CCl
InChI
InChI=1S/C8H15ClO3/c1-2-3-4-11-5-6-12-8(10)7-9/h2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H15Cl1O3
Molecular Weight 194.07
AlogP 1.59
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 35.53
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 5330-17-6
NORMAN SUSDAT
FDA SRS CK9J9H8AZV
PubChem 79237
ChemSpider 71562.0