EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70182620

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70182620


InChI Key	XYRDQHNCDBDNSF-UHFFFAOYSA-N
Smiles	COc1c(Cl)cc(cc1)N=C=O
InChI	InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3

InChI Key

XYRDQHNCDBDNSF-UHFFFAOYSA-N

Smiles

COc1c(Cl)cc(cc1)N=C=O

InChI

InChI=1S/C8H6ClNO2/c1-12-8-3-2-6(10-5-11)4-7(8)9/h2-4H,1H3

Property Name	Value
Molecular Formula	C8H6Cl1N1O2
Molecular Weight	183.01
AlogP	2.32
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	38.66
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C8H6Cl1N1O2

Molecular Weight

183.01

AlogP

2.32

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

38.66

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	28395-76-8
NORMAN SUSDAT
PubChem	119947
ChemSpider	3777.0

Resources

Reference

CAS NUMBER

28395-76-8

NORMAN SUSDAT

PubChem

119947

ChemSpider

3777.0

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2-CHLORO-4-ISOCYANATOANISOLE

Structure

Physicochemical Descriptors

Cross References