EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8A204S7BGE
EPA CompTox	DTXSID20871436

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8A204S7BGE

EPA CompTox

DTXSID20871436


InChI Key	NZUPQBVDIWCPBX-UHFFFAOYSA-N
Smiles	ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C=C3)C(Cl)=C1Cl
InChI	InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H

InChI Key

NZUPQBVDIWCPBX-UHFFFAOYSA-N

Smiles

ClC1=CC2=C(C3=C(O2)C(Cl)=C(Cl)C=C3)C(Cl)=C1Cl

InChI

InChI=1S/C12H3Cl5O/c13-5-2-1-4-8-7(18-12(4)10(5)16)3-6(14)9(15)11(8)17/h1-3H

Property Name	Value
Molecular Formula	C12H3Cl5O1
Molecular Weight	337.86
AlogP	6.85
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H3Cl5O1

Molecular Weight

337.86

AlogP

6.85

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	57117-42-7
NORMAN SUSDAT
FDA SRS	8A204S7BGE

Resources

Reference

CAS NUMBER

57117-42-7

NORMAN SUSDAT

FDA SRS

8A204S7BGE

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

1,2,3,6,7-PENTACHLORODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References