Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20234567

Structure

InChI Key TYFNQJAGNXQNCT-UHFFFAOYSA-N
Smiles CCC(C)(CC)CCCCO
InChI
InChI=1S/C10H22O/c1-4-10(3,5-2)8-6-7-9-11/h11H,4-9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H22O1
Molecular Weight 158.17
AlogP 2.98
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 20.23
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 85391-45-3
NORMAN SUSDAT
PubChem 3020635
ChemSpider 2287471.0