EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JBL39AG5UG
EPA CompTox	DTXSID60193523

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JBL39AG5UG

EPA CompTox

DTXSID60193523


InChI Key	DNIHQVLDLSLGQP-UHFFFAOYSA-N
Smiles	ClCn1c(=O)oc2c1ccc(Cl)c2
InChI	InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2

InChI Key

DNIHQVLDLSLGQP-UHFFFAOYSA-N

Smiles

ClCn1c(=O)oc2c1ccc(Cl)c2

InChI

InChI=1S/C8H5Cl2NO2/c9-4-11-6-2-1-5(10)3-7(6)13-8(11)12/h1-3H,4H2

Property Name	Value
Molecular Formula	C8H5Cl2N1O2
Molecular Weight	216.97
AlogP	2.44
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	35.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5Cl2N1O2

Molecular Weight

216.97

AlogP

2.44

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

35.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	40507-94-6
NORMAN SUSDAT
FDA SRS	JBL39AG5UG
PubChem	38504
ChemSpider	35290.0

Resources

Reference

CAS NUMBER

40507-94-6

NORMAN SUSDAT

FDA SRS

JBL39AG5UG

PubChem

38504

ChemSpider

35290.0

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...

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Last update: Monday, 3 November 2025

2(3H)-BENZOXAZOLONE, 6-CHLORO-3-(CHLOROMETHYL)-

Structure

Physicochemical Descriptors

Cross References