EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Y54698FM83
EPA CompTox	DTXSID1062702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Y54698FM83

EPA CompTox

DTXSID1062702


InChI Key	HHIRBXHEYVDUAM-UHFFFAOYSA-N
Smiles	Clc1cccc(c1)N=C=O
InChI	InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

InChI Key

HHIRBXHEYVDUAM-UHFFFAOYSA-N

Smiles

Clc1cccc(c1)N=C=O

InChI

InChI=1S/C7H4ClNO/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Property Name	Value
Molecular Formula	C7H4Cl1N1O1
Molecular Weight	153.0
AlogP	2.31
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	29.43
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H4Cl1N1O1

Molecular Weight

153.0

AlogP

2.31

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

29.43

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	2909-38-8
NORMAN SUSDAT
FDA SRS	Y54698FM83
PubChem	17968
ChemSpider	16972.0

Resources

Reference

CAS NUMBER

2909-38-8

NORMAN SUSDAT

FDA SRS

Y54698FM83

PubChem

17968

ChemSpider

16972.0

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

M-CHLOROPHENYL ISOCYANATE

Structure

Physicochemical Descriptors

Cross References