EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID6070699

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID6070699


InChI Key	KEEUXWVQBUEGFG-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1C3CC4CC(C3)CC1C4)C2=O
InChI	InChI=1S/C18H15Cl4NO2/c19-12-10-11(13(20)15(22)14(12)21)18(25)23(17(10)24)16-8-2-6-1-7(4-8)5-9(16)3-6/h6-9,16H,1-5H2/t6-,7+,8-,9+,16-

InChI Key

KEEUXWVQBUEGFG-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1C3CC4CC(C3)CC1C4)C2=O

InChI

InChI=1S/C18H15Cl4NO2/c19-12-10-11(13(20)15(22)14(12)21)18(25)23(17(10)24)16-8-2-6-1-7(4-8)5-9(16)3-6/h6-9,16H,1-5H2/t6-,7+,8-,9+,16-

Property Name	Value
Molecular Formula	C18H15Cl4N1O2
Molecular Weight	416.99
AlogP	5.72
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H15Cl4N1O2

Molecular Weight

416.99

AlogP

5.72

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	67846-02-0
NORMAN SUSDAT
PubChem	64476
ChemSpider	58041.0

Resources

Reference

CAS NUMBER

67846-02-0

NORMAN SUSDAT

PubChem

64476

ChemSpider

58041.0

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-TRICYCLO[3.3.1.13,7]DEC-2-YL-

Structure

Physicochemical Descriptors

Cross References