EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	7FYV6SSF8S
EPA CompTox	DTXSID40186296

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

7FYV6SSF8S

EPA CompTox

DTXSID40186296


InChI Key	JUOHBAJZQDTICO-UHFFFAOYSA-N
Smiles	COc1cccc(Cl)c1C(=O)O
InChI	InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)

InChI Key

JUOHBAJZQDTICO-UHFFFAOYSA-N

Smiles

COc1cccc(Cl)c1C(=O)O

InChI

InChI=1S/C8H7ClO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H7Cl1O3
Molecular Weight	186.01
AlogP	2.05
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Cl1O3

Molecular Weight

186.01

AlogP

2.05

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	3260-89-7
NORMAN SUSDAT
FDA SRS	7FYV6SSF8S
PubChem	76750
ChemSpider	69206.0

Resources

Reference

CAS NUMBER

3260-89-7

NORMAN SUSDAT

FDA SRS

7FYV6SSF8S

PubChem

76750

ChemSpider

69206.0

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

2-CHLORO-6-METHOXYBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References