EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5VP3J7SZU3
EPA CompTox	DTXSID70234259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5VP3J7SZU3

EPA CompTox

DTXSID70234259


InChI Key	ILCHDUWPANLREO-UHFFFAOYSA-N
Smiles	ONC1=c2cc(Cl)ccc2=NC1=O
InChI	InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)

InChI Key

ILCHDUWPANLREO-UHFFFAOYSA-N

Smiles

ONC1=c2cc(Cl)ccc2=NC1=O

InChI

InChI=1S/C8H5ClN2O2/c9-4-1-2-6-5(3-4)7(11-13)8(12)10-6/h1-3,13H,(H,10,11,12)

Property Name	Value
Molecular Formula	C8H5Cl1N2O2
Molecular Weight	196.0
AlogP	1.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Polar Surface Area	61.69
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C8H5Cl1N2O2

Molecular Weight

196.0

AlogP

1.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Polar Surface Area

61.69

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	85124-16-9
NORMAN SUSDAT
FDA SRS	5VP3J7SZU3
PubChem	5409927
ChemSpider	4548420.0

Resources

Reference

CAS NUMBER

85124-16-9

NORMAN SUSDAT

FDA SRS

5VP3J7SZU3

PubChem

5409927

ChemSpider

4548420.0

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

1H-INDOLE-2,3-DIONE, 5-CHLORO-, 3-OXIME

Structure

Physicochemical Descriptors

Cross References