EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID9065813

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID9065813


InChI Key	OHCSZUQRNNNMRG-UHFFFAOYSA-N
Smiles	CN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl
InChI	InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3

InChI Key

OHCSZUQRNNNMRG-UHFFFAOYSA-N

Smiles

CN1C(=O)c2c(C1=O)c(Cl)c(Cl)c(Cl)c2Cl

InChI

InChI=1S/C9H3Cl4NO2/c1-14-8(15)2-3(9(14)16)5(11)7(13)6(12)4(2)10/h1H3

Property Name	Value
Molecular Formula	C9H3Cl4N1O2
Molecular Weight	296.89
AlogP	3.53
Hydrogen Bond Acceptor	2.0
Polar Surface Area	37.38
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C9H3Cl4N1O2

Molecular Weight

296.89

AlogP

3.53

Hydrogen Bond Acceptor

2.0

Polar Surface Area

37.38

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14737-80-5
NORMAN SUSDAT
PubChem	84615
ChemSpider	76335.0

Resources

Reference

CAS NUMBER

14737-80-5

NORMAN SUSDAT

PubChem

84615

ChemSpider

76335.0

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

1H-ISOINDOLE-1,3(2H)-DIONE, 4,5,6,7-TETRACHLORO-2-METHYL-

Structure

Physicochemical Descriptors

Cross References