EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	DAU2SS7PED
EPA CompTox	DTXSID50198825

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

DAU2SS7PED

EPA CompTox

DTXSID50198825


InChI Key	GWNMDCSPTJONPD-UHFFFAOYSA-N
Smiles	COC(=O)c1cc(Oc2ccccc2)ccc1
InChI	InChI=1S/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3

InChI Key

GWNMDCSPTJONPD-UHFFFAOYSA-N

Smiles

COC(=O)c1cc(Oc2ccccc2)ccc1

InChI

InChI=1S/C14H12O3/c1-16-14(15)11-6-5-9-13(10-11)17-12-7-3-2-4-8-12/h2-10H,1H3

Property Name	Value
Molecular Formula	C14H12O3
Molecular Weight	228.08
AlogP	3.27
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	35.53
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H12O3

Molecular Weight

228.08

AlogP

3.27

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

35.53

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	50789-43-0
NORMAN SUSDAT
FDA SRS	DAU2SS7PED
PubChem	198261
ChemSpider	171600.0

Resources

Reference

CAS NUMBER

50789-43-0

NORMAN SUSDAT

FDA SRS

DAU2SS7PED

PubChem

198261

ChemSpider

171600.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

BENZOIC ACID, 3-PHENOXY-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References