EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H4J46C7S7W
EPA CompTox	DTXSID00214529

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H4J46C7S7W

EPA CompTox

DTXSID00214529


InChI Key	LVTPRIAGCBEGPW-UHFFFAOYSA-N
Smiles	O=C(Oc1ccccc1OC(=O)c1ccccc1)c1ccccc1
InChI	InChI=1S/C20H14O4/c21-19(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(22)16-11-5-2-6-12-16/h1-14H

InChI Key

LVTPRIAGCBEGPW-UHFFFAOYSA-N

Smiles

O=C(Oc1ccccc1OC(=O)c1ccccc1)c1ccccc1

InChI

InChI=1S/C20H14O4/c21-19(15-9-3-1-4-10-15)23-17-13-7-8-14-18(17)24-20(22)16-11-5-2-6-12-16/h1-14H

Property Name	Value
Molecular Formula	C20H14O4
Molecular Weight	318.09
AlogP	4.13
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	52.6
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C20H14O4

Molecular Weight

318.09

AlogP

4.13

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

52.6

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	643-94-7
NORMAN SUSDAT
FDA SRS	H4J46C7S7W
PubChem	69514
ChemSpider	62719.0

Resources

Reference

CAS NUMBER

643-94-7

NORMAN SUSDAT

FDA SRS

H4J46C7S7W

PubChem

69514

ChemSpider

62719.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

O-PHENYLENE DIBENZOATE

Structure

Physicochemical Descriptors

Cross References