EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AJP2V8U5K6
EPA CompTox	DTXSID1059288

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AJP2V8U5K6

EPA CompTox

DTXSID1059288


InChI Key	NRPFNQUDKRYCNX-UHFFFAOYSA-N
Smiles	COc1ccc(CC(=O)O)cc1
InChI	InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

InChI Key

NRPFNQUDKRYCNX-UHFFFAOYSA-N

Smiles

COc1ccc(CC(=O)O)cc1

InChI

InChI=1S/C9H10O3/c1-12-8-4-2-7(3-5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C9H10O3
Molecular Weight	166.06
AlogP	1.32
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H10O3

Molecular Weight

166.06

AlogP

1.32

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	104-01-8
NORMAN SUSDAT
FDA SRS	AJP2V8U5K6
PubChem	7690
ChemSpider	7406.0

Resources

Reference

CAS NUMBER

104-01-8

NORMAN SUSDAT

FDA SRS

AJP2V8U5K6

PubChem

7690

ChemSpider

7406.0

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

BENZENEACETIC ACID, 4-METHOXY-

Structure

Physicochemical Descriptors

Cross References