Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20988457

Structure

InChI Key IJQZYNRJICMGLS-UHFFFAOYSA-N
Smiles O=C(OC)C(O)CCCC
InChI
InChI=1/C7H14O3/c1-3-4-5-6(8)7(9)10-2/h6,8H,3-5H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H14O3
Molecular Weight 146.09
AlogP 0.71
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 46.53
Heavy Atoms 10.0

Cross References

Resources Reference
CAS NUMBER 68756-64-9
NORMAN SUSDAT
PubChem 549676