EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9M3K1L0149
EPA CompTox	DTXSID6027507

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9M3K1L0149

EPA CompTox

DTXSID6027507


InChI Key	XRDRKVPNHIWTBX-UHFFFAOYSA-N
Smiles	COC(=O)c1cccc(Cl)c1
InChI	InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

InChI Key

XRDRKVPNHIWTBX-UHFFFAOYSA-N

Smiles

COC(=O)c1cccc(Cl)c1

InChI

InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3

Property Name	Value
Molecular Formula	C8H7Cl1O2
Molecular Weight	170.01
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.3
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H7Cl1O2

Molecular Weight

170.01

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.3

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2905-65-9
NORMAN SUSDAT
FDA SRS	9M3K1L0149
PubChem	17946
ChemSpider	16949.0

Resources

Reference

CAS NUMBER

2905-65-9

NORMAN SUSDAT

FDA SRS

9M3K1L0149

PubChem

17946

ChemSpider

16949.0

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-CHLOROBENZOATE

Structure

Physicochemical Descriptors

Cross References