EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	U5DE2V344Y
EPA CompTox	DTXSID6070803

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

U5DE2V344Y

EPA CompTox

DTXSID6070803


InChI Key	KWXOAJZZMNBESJ-UHFFFAOYSA-N
Smiles	Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1CCCCCCCCCCC1)C2=O
InChI	InChI=1S/C20H23Cl4NO2/c21-15-13-14(16(22)18(24)17(15)23)20(27)25(19(13)26)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2

InChI Key

KWXOAJZZMNBESJ-UHFFFAOYSA-N

Smiles

Clc1c(Cl)c(Cl)c(Cl)c2c1C(=O)N(C1CCCCCCCCCCC1)C2=O

InChI

InChI=1S/C20H23Cl4NO2/c21-15-13-14(16(22)18(24)17(15)23)20(27)25(19(13)26)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2

Property Name	Value
Molecular Formula	C20H23Cl4N1O2
Molecular Weight	449.05
AlogP	7.57
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	37.38
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C20H23Cl4N1O2

Molecular Weight

449.05

AlogP

7.57

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

37.38

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	67905-34-4
NORMAN SUSDAT
FDA SRS	U5DE2V344Y
PubChem	106039
ChemSpider	95531.0

Resources

Reference

CAS NUMBER

67905-34-4

NORMAN SUSDAT

FDA SRS

U5DE2V344Y

PubChem

106039

ChemSpider

95531.0

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

Structure

Physicochemical Descriptors

Cross References