EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8PE4QT3TQK
EPA CompTox	DTXSID30883560

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8PE4QT3TQK

EPA CompTox

DTXSID30883560


InChI Key	MUHJZJKVEQASGY-UHFFFAOYSA-N
Smiles	ClC=1C=CC2=NOC(C=3C=CC=CC3)=C2C1
InChI	InChI=1/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H

InChI Key

MUHJZJKVEQASGY-UHFFFAOYSA-N

Smiles

ClC=1C=CC2=NOC(C=3C=CC=CC3)=C2C1

InChI

InChI=1/C13H8ClNO/c14-10-6-7-12-11(8-10)13(16-15-12)9-4-2-1-3-5-9/h1-8H

Property Name	Value
Molecular Formula	C13H8ClNO
Molecular Weight	229.03
AlogP	4.15
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	26.03
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H8ClNO

Molecular Weight

229.03

AlogP

4.15

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

26.03

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	719-64-2
NORMAN SUSDAT
FDA SRS	8PE4QT3TQK
PubChem	347291

Resources

Reference

CAS NUMBER

719-64-2

NORMAN SUSDAT

FDA SRS

8PE4QT3TQK

PubChem

347291

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

5-CHLORO-3-PHENYL-2,1-BENZISOXAZOLE

Structure

Physicochemical Descriptors

Cross References