EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID0052702

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID0052702


InChI Key	CDBKZZACXQLFMK-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl
InChI	InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H

InChI Key

CDBKZZACXQLFMK-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C2(Cl)C3C(OC4C3C3(Cl)C(Cl)=C(Cl)C4(Cl)C3(Cl)Cl)C1(Cl)C2(Cl)Cl

InChI

InChI=1S/C14H4Cl12O/c15-3-5(17)11(21)7-1(9(3,19)13(11,23)24)2-8(27-7)12(22)6(18)4(16)10(2,20)14(12,25)26/h1-2,7-8H

Property Name	Value
Molecular Formula	C14H4Cl12O1
Molecular Weight	607.65
AlogP	7.68
Hydrogen Bond Acceptor	1.0
Polar Surface Area	9.23
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H4Cl12O1

Molecular Weight

607.65

AlogP

7.68

Hydrogen Bond Acceptor

1.0

Polar Surface Area

9.23

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	31107-44-5
NORMAN SUSDAT
PubChem	35733
ChemSpider	32870.0

Resources

Reference

CAS NUMBER

31107-44-5

NORMAN SUSDAT

PubChem

35733

ChemSpider

32870.0

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

1,2,3,4,6,7,8,9,10,10,11,11-DODECACHLORO-1,4,4A,5A,6,9,9A,9B-OCTAHYDRO-1,4:6,9-DIMETHANODIBENZOFURAN

Structure

Physicochemical Descriptors

Cross References