EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	PHH3DSV8ZX
EPA CompTox	DTXSID10172969

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

PHH3DSV8ZX

EPA CompTox

DTXSID10172969


InChI Key	LABJFIBQJFPXHZ-UHFFFAOYSA-N
Smiles	OC(=O)COc1ccc(cc1)C(=O)O
InChI	InChI=1S/C9H8O5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

InChI Key

LABJFIBQJFPXHZ-UHFFFAOYSA-N

Smiles

OC(=O)COc1ccc(cc1)C(=O)O

InChI

InChI=1S/C9H8O5/c10-8(11)5-14-7-3-1-6(2-4-7)9(12)13/h1-4H,5H2,(H,10,11)(H,12,13)

Property Name	Value
Molecular Formula	C9H8O5
Molecular Weight	196.04
AlogP	0.85
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	83.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H8O5

Molecular Weight

196.04

AlogP

0.85

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

83.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	19360-67-9
NORMAN SUSDAT
FDA SRS	PHH3DSV8ZX
PubChem	88024
ChemSpider	79412.0

Resources

Reference

CAS NUMBER

19360-67-9

NORMAN SUSDAT

FDA SRS

PHH3DSV8ZX

PubChem

88024

ChemSpider

79412.0

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

4-(CARBOXYMETHOXY)BENZOIC ACID

Structure

Physicochemical Descriptors

Cross References