EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XGQ9B53P0K
EPA CompTox	DTXSID20210104

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XGQ9B53P0K

EPA CompTox

DTXSID20210104


InChI Key	FESDHLLVLYZNFY-UHFFFAOYSA-N
Smiles	OC(=O)c1c(Cc2ccccc2)cccc1
InChI	InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

InChI Key

FESDHLLVLYZNFY-UHFFFAOYSA-N

Smiles

OC(=O)c1c(Cc2ccccc2)cccc1

InChI

InChI=1S/C14H12O2/c15-14(16)13-9-5-4-8-12(13)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,15,16)

Property Name	Value
Molecular Formula	C14H12O2
Molecular Weight	212.08
AlogP	2.98
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	37.3
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C14H12O2

Molecular Weight

212.08

AlogP

2.98

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

37.3

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	612-35-1
NORMAN SUSDAT
FDA SRS	XGQ9B53P0K
PubChem	11924
ChemSpider	11430.0

Resources

Reference

CAS NUMBER

612-35-1

NORMAN SUSDAT

FDA SRS

XGQ9B53P0K

PubChem

11924

ChemSpider

11430.0

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-BENZYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References