Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1UK9W4X7H9
EPA CompTox DTXSID0060434

Structure

InChI Key MQWCXKGKQLNYQG-UHFFFAOYSA-N
Smiles CC1CCC(O)CC1
InChI
InChI=1S/C7H14O/c1-6-2-4-7(8)5-3-6/h6-8H,2-5H2,1H3/t6-,7-

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
Polar Surface Area 20.23
Heavy Atoms 8.0

Cross References

Resources Reference
CAS NUMBER 589-91-3
NORMAN SUSDAT
FDA SRS 1UK9W4X7H9
PubChem 11524
ChemSpider 11040.0