EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	902C93KXK0
EPA CompTox	DTXSID8062286

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

902C93KXK0

EPA CompTox

DTXSID8062286


InChI Key	PKRSYEPBQPFNRB-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Oc2ccccc2)cccc1
InChI	InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)

InChI Key

PKRSYEPBQPFNRB-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Oc2ccccc2)cccc1

InChI

InChI=1S/C13H10O3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H,(H,14,15)

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	3.18
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O3

Molecular Weight

214.06

AlogP

3.18

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2243-42-7
NORMAN SUSDAT
FDA SRS	902C93KXK0
PubChem	75237
ChemSpider	67782.0

Resources

Reference

CAS NUMBER

2243-42-7

NORMAN SUSDAT

FDA SRS

902C93KXK0

PubChem

75237

ChemSpider

67782.0

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, 2-PHENOXY-

Structure

Physicochemical Descriptors

Cross References