EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3V9LCX453D
EPA CompTox	DTXSID30200177

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3V9LCX453D

EPA CompTox

DTXSID30200177


InChI Key	MVXSDDGVZSEOIS-UHFFFAOYSA-N
Smiles	COC(=O)c1cccc(Cl)c1O
InChI	InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,10H,1H3

InChI Key

MVXSDDGVZSEOIS-UHFFFAOYSA-N

Smiles

COC(=O)c1cccc(Cl)c1O

InChI

InChI=1S/C8H7ClO3/c1-12-8(11)5-3-2-4-6(9)7(5)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	52159-67-8
NORMAN SUSDAT
FDA SRS	3V9LCX453D
PubChem	104098
ChemSpider	93983.0

Resources

Reference

CAS NUMBER

52159-67-8

NORMAN SUSDAT

FDA SRS

3V9LCX453D

PubChem

104098

ChemSpider

93983.0

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

METHYL 3-CHLOROSALICYLATE

Structure

Physicochemical Descriptors

Cross References