Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 24SN77KGQP
EPA CompTox DTXSID2044634

Structure

InChI Key BWDBEAQIHAEVLV-UHFFFAOYSA-N
Smiles CC(C)CCCCCO
InChI
InChI=1S/C8H18O/c1-8(2)6-4-3-5-7-9/h8-9H,3-7H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H18O1
Molecular Weight 130.14
AlogP 2.2
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 20.23
Heavy Atoms 9.0

Cross References

Resources Reference
CAS NUMBER 26952-21-6
NORMAN SUSDAT
FDA SRS 24SN77KGQP
PubChem 15450
ChemSpider 14702.0