EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E2I36FH6QZ
EPA CompTox	DTXSID2060410

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E2I36FH6QZ

EPA CompTox

DTXSID2060410


InChI Key	XHQZJYCNDZAGLW-UHFFFAOYSA-N
Smiles	COC1=CC=CC(=C1)C(=O)O
InChI	InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

InChI Key

XHQZJYCNDZAGLW-UHFFFAOYSA-N

Smiles

COC1=CC=CC(=C1)C(=O)O

InChI

InChI=1S/C8H8O3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5H,1H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H8O3
Molecular Weight	152.05
AlogP	1.39
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H8O3

Molecular Weight

152.05

AlogP

1.39

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	586-38-9
NORMAN SUSDAT
FDA SRS	E2I36FH6QZ
PubChem	11461
ChemSpider	10977.0

Resources

Reference

CAS NUMBER

586-38-9

NORMAN SUSDAT

FDA SRS

E2I36FH6QZ

PubChem

11461

ChemSpider

10977.0

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, 3-METHOXY-

Structure

Physicochemical Descriptors

Cross References