EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7052078

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7052078


InChI Key	FSPZPQQWDODWAU-UHFFFAOYSA-N
Smiles	c1c2c(cc(c1Cl)Cl)Oc3c(cc(c(c3Cl)Cl)Cl)O2
InChI	InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

InChI Key

FSPZPQQWDODWAU-UHFFFAOYSA-N

Smiles

c1c2c(cc(c1Cl)Cl)Oc3c(cc(c(c3Cl)Cl)Cl)O2

InChI

InChI=1S/C12H3Cl5O2/c13-4-1-7-8(2-5(4)14)19-12-9(18-7)3-6(15)10(16)11(12)17/h1-3H

Property Name	Value
Molecular Formula	C12H3Cl5O2
Molecular Weight	353.86
AlogP	6.85
Hydrogen Bond Acceptor	2.0
Polar Surface Area	18.46
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H3Cl5O2

Molecular Weight

353.86

AlogP

6.85

Hydrogen Bond Acceptor

2.0

Polar Surface Area

18.46

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	40321-76-4
NORMAN SUSDAT
PubChem	38439
ChemSpider	35228.0

Resources

Reference

CAS NUMBER

40321-76-4

NORMAN SUSDAT

PubChem

38439

ChemSpider

35228.0

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

1,2,3,7,8-PENTACHLORODIBENZO-P-DIOXIN (1,2,3,7,8-PECDD)

Structure

Physicochemical Descriptors

Cross References