EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3052062

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3052062


InChI Key	RHIROFAGUQOFLU-UHFFFAOYSA-N
Smiles	ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl
InChI	InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

InChI Key

RHIROFAGUQOFLU-UHFFFAOYSA-N

Smiles

ClC1=C2OC3=C(C2=C(Cl)C(Cl)=C1Cl)C(Cl)=C(Cl)C(Cl)=C3Cl

InChI

InChI=1S/C12Cl8O/c13-3-1-2-4(14)6(16)8(18)10(20)12(2)21-11(1)9(19)7(17)5(3)15

Property Name	Value
Molecular Formula	C12Cl8O
Molecular Weight	439.75
AlogP	8.81
Hydrogen Bond Acceptor	1.0
Polar Surface Area	13.14
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C12Cl8O

Molecular Weight

439.75

AlogP

8.81

Hydrogen Bond Acceptor

1.0

Polar Surface Area

13.14

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	39001-02-0
NORMAN SUSDAT
PubChem	38200
ChemSpider	35020.0

Resources

Reference

CAS NUMBER

39001-02-0

NORMAN SUSDAT

PubChem

38200

ChemSpider

35020.0

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

OCTACHLORODIBENZOFURAN (1,2,3,4,6,7,8,9-O8CDF)

Structure

Physicochemical Descriptors

Cross References