EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	D4K93Z1TBH
EPA CompTox	DTXSID6022345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

D4K93Z1TBH

EPA CompTox

DTXSID6022345


InChI Key	CVUGPAFCQJIYDT-UHFFFAOYSA-N
Smiles	Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl
InChI	InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

InChI Key

CVUGPAFCQJIYDT-UHFFFAOYSA-N

Smiles

Clc1ccc(cc1)C(c1ccccc1Cl)C(Cl)(Cl)Cl

InChI

InChI=1S/C14H9Cl5/c15-10-7-5-9(6-8-10)13(14(17,18)19)11-3-1-2-4-12(11)16/h1-8,13H

Property Name	Value
Molecular Formula	C14H9Cl5
Molecular Weight	351.91
AlogP	6.5
Number of Rotational Bond	2.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H9Cl5

Molecular Weight

351.91

AlogP

6.5

Number of Rotational Bond

2.0

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	789-02-6
NORMAN SUSDAT
FDA SRS	D4K93Z1TBH
PubChem	13089
ChemSpider	12543.0

Resources

Reference

CAS NUMBER

789-02-6

NORMAN SUSDAT

FDA SRS

D4K93Z1TBH

PubChem

13089

ChemSpider

12543.0

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

O,P'-DDT

Structure

Physicochemical Descriptors

Cross References