EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M84L29Z8QR
EPA CompTox	DTXSID5063283

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M84L29Z8QR

EPA CompTox

DTXSID5063283


InChI Key	KJWHRMZKJXOWFC-UHFFFAOYSA-N
Smiles	COC(=O)c1c(O)ccc(Cl)c1
InChI	InChI=1S/C8H7ClO3/c1-12-8(11)6-4-5(9)2-3-7(6)10/h2-4,10H,1H3

InChI Key

KJWHRMZKJXOWFC-UHFFFAOYSA-N

Smiles

COC(=O)c1c(O)ccc(Cl)c1

InChI

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

Property Name	Value
Molecular Formula	C8H7Cl1O3
Molecular Weight	186.01
AlogP	1.83
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	46.53
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H7Cl1O3

Molecular Weight

186.01

AlogP

1.83

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

46.53

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	4068-78-4
NORMAN SUSDAT
FDA SRS	M84L29Z8QR
PubChem	77684
ChemSpider	70085.0

Resources

Reference

CAS NUMBER

4068-78-4

NORMAN SUSDAT

FDA SRS

M84L29Z8QR

PubChem

77684

ChemSpider

70085.0

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, 5-CHLORO-2-HYDROXY-, METHYL ESTER

Structure

Physicochemical Descriptors

Cross References