EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40952498

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40952498


InChI Key	PHUNSVFEIHWNHY-UHFFFAOYSA-N
Smiles	O=C=NC=1C=CC=CC1OC2=CC=C(Cl)C=C2
InChI	InChI=1/C13H8ClNO2/c14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-9-16/h1-8H

InChI Key

PHUNSVFEIHWNHY-UHFFFAOYSA-N

Smiles

O=C=NC=1C=CC=CC1OC2=CC=C(Cl)C=C2

InChI

InChI=1/C13H8ClNO2/c14-10-5-7-11(8-6-10)17-13-4-2-1-3-12(13)15-9-16/h1-8H

Property Name	Value
Molecular Formula	C13H8ClNO2
Molecular Weight	245.02
AlogP	4.1
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	38.66
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H8ClNO2

Molecular Weight

245.02

AlogP

4.1

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

38.66

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	30087-46-8
NORMAN SUSDAT
PubChem	13388449

Resources

Reference

CAS NUMBER

30087-46-8

NORMAN SUSDAT

PubChem

13388449

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

1-CHLORO-4-(ISOCYANATOPHENOXY)BENZENE

Structure

Physicochemical Descriptors

Cross References