Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 4VDR6634UG
EPA CompTox DTXSID3059212

Structure

InChI Key VSSAZBXXNIABDN-UHFFFAOYSA-N
Smiles OCC1CCCCC1
InChI
InChI=1S/C7H14O/c8-6-7-4-2-1-3-5-7/h7-8H,1-6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O1
Molecular Weight 114.1
AlogP 1.56
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 100-49-2
NORMAN SUSDAT
FDA SRS 4VDR6634UG
PubChem 7507
ChemSpider 7226.0