EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	49F7Y4UX6Y
EPA CompTox	DTXSID20207493

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

49F7Y4UX6Y

EPA CompTox

DTXSID20207493


InChI Key	RJHSCCZVRVXSEF-UHFFFAOYSA-N
Smiles	Oc1ccccc1OC(=O)c1ccccc1
InChI	InChI=1S/C13H10O3/c14-11-8-4-5-9-12(11)16-13(15)10-6-2-1-3-7-10/h1-9,14H

InChI Key

RJHSCCZVRVXSEF-UHFFFAOYSA-N

Smiles

Oc1ccccc1OC(=O)c1ccccc1

InChI

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

Property Name	Value
Molecular Formula	C13H10O3
Molecular Weight	214.06
AlogP	2.61
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10O3

Molecular Weight

214.06

AlogP

2.61

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	5876-92-6
NORMAN SUSDAT
FDA SRS	49F7Y4UX6Y
PubChem	79984
ChemSpider	72241.0

Resources

Reference

CAS NUMBER

5876-92-6

NORMAN SUSDAT

FDA SRS

49F7Y4UX6Y

PubChem

79984

ChemSpider

72241.0

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-HYDROXYPHENYL BENZOATE

Structure

Physicochemical Descriptors

Cross References