Keyword(s): Food Contact Chemicals
Molecule Category Free-form
EPA CompTox DTXSID60889111

Structure

InChI Key PGAAWVKSUVQIOT-UHFFFAOYSA-N
Smiles CC1=CC(C(=O)C2=CC3=C(C=C2)C(O)=C(C3=O)C2=C(O)C=C3C=CC=CC3=N2)=C(C)C=C1
InChI
InChI=1S/C27H19NO4/c1-14-7-8-15(2)19(11-14)25(30)17-9-10-18-20(12-17)27(32)23(26(18)31)24-22(29)13-16-5-3-4-6-21(16)28-24/h3-13,29,31H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C27H19NO4
Molecular Weight 421.13
AlogP 5.41
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 87.49
Molecular species None
Aromatic Rings 4.0
Heavy Atoms 32.0

Cross References

Resources Reference
CAS NUMBER 198625-33-1
NORMAN SUSDAT
PubChem 136170940