Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID70948142

Structure

InChI Key LFWGYTIGZICTTE-UHFFFAOYSA-N
Smiles C=CC1=CC=CC=C1.[H]C(=C([H])C(O)=O)C(O)=O
InChI
InChI=1S/C8H8.C4H4O4/c1-2-8-6-4-3-5-7-8;5-3(6)1-2-4(7)8/h2-7H,1H2;1-2H,(H,5,6)(H,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H12O4
Molecular Weight 220.07
AlogP 2.04
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 74.6
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 25300-64-5
NORMAN SUSDAT
PubChem 160005