EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40676001

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40676001


InChI Key	RFCMCABFBMLNQF-UHFFFAOYSA-N
Smiles	ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1CCC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl
InChI	InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2

InChI Key

RFCMCABFBMLNQF-UHFFFAOYSA-N

Smiles

ClC1=C(Cl)C2(Cl)C(CC1(Cl)C2(Cl)Cl)C1CCC2C(C1)C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl

InChI

InChI=1S/C18H12Cl12/c19-9-10(20)16(26)8(4-13(9,23)17(16,27)28)5-1-2-6-7(3-5)15(25)12(22)11(21)14(6,24)18(15,29)30/h5-8H,1-4H2

Property Name	Value
Molecular Formula	C18H12Cl12
Molecular Weight	647.72
AlogP	9.72
Number of Rotational Bond	1.0
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H12Cl12

Molecular Weight

647.72

AlogP

9.72

Number of Rotational Bond

1.0

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	26595-57-3
NORMAN SUSDAT
PubChem	46782104
ChemSpider	23976803.0

Resources

Reference

CAS NUMBER

26595-57-3

NORMAN SUSDAT

PubChem

46782104

ChemSpider

23976803.0

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

1,2,3,4,9,9-HEXACHLORO-6-(1,4,5,6,7,7-HEXACHLOROBICYCLO[2.2.1]HEPT-5-EN-2-YL)-1,4,4A,5,6,7,8,8A-OCTAHYDRO-1,4-METHANONAPHTHALENE

Structure

Physicochemical Descriptors

Cross References