EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W66V2205IU
EPA CompTox	DTXSID0041511

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W66V2205IU

EPA CompTox

DTXSID0041511


InChI Key	WMMQJAQJAPXWDO-UHFFFAOYSA-N
Smiles	CN=C(/O)Oc1ccc(Cl)cc1
InChI	InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

InChI Key

WMMQJAQJAPXWDO-UHFFFAOYSA-N

Smiles

CN=C(/O)Oc1ccc(Cl)cc1

InChI

InChI=1S/C8H8ClNO2/c1-10-8(11)12-7-4-2-6(9)3-5-7/h2-5H,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H8Cl1N1O2
Molecular Weight	185.02
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	41.82
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H8Cl1N1O2

Molecular Weight

185.02

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

41.82

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	2620-53-3
NORMAN SUSDAT
FDA SRS	W66V2205IU
PubChem	17491
ChemSpider	16540.0

Resources

Reference

CAS NUMBER

2620-53-3

NORMAN SUSDAT

FDA SRS

W66V2205IU

PubChem

17491

ChemSpider

16540.0

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

4-CHLOROPHENYL METHYLCARBAMATE

Structure

Physicochemical Descriptors

Cross References