EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	8VQI6058B5
EPA CompTox	DTXSID501016863

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

8VQI6058B5

EPA CompTox

DTXSID501016863


InChI Key	UGQQAJOWXNCOPY-MXYLTYEXSA-N
Smiles	C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl
InChI	InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5-,6+,7+,8-,13-,14+,15+,16-

InChI Key

UGQQAJOWXNCOPY-MXYLTYEXSA-N

Smiles

C1CC2C(CCC3C1C4(C(=C(C3(C4(Cl)Cl)Cl)Cl)Cl)Cl)C5(C(=C(C2(C5(Cl)Cl)Cl)Cl)Cl)Cl

InChI

InChI=1S/C18H12Cl12/c19-9-10(20)15(25)7-3-4-8-6(2-1-5(7)13(9,23)17(15,27)28)14(24)11(21)12(22)16(8,26)18(14,29)30/h5-8H,1-4H2/t5-,6+,7+,8-,13-,14+,15+,16-

Property Name	Value
Molecular Formula	C18H12Cl12
Molecular Weight	647.72
AlogP	9.72
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C18H12Cl12

Molecular Weight

647.72

AlogP

9.72

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	135821-03-3
NORMAN SUSDAT
FDA SRS	8VQI6058B5
PubChem	14178853
ChemSpider	52083826.0

Resources

Reference

CAS NUMBER

135821-03-3

NORMAN SUSDAT

FDA SRS

8VQI6058B5

PubChem

14178853

ChemSpider

52083826.0

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

SYN-DECHLORANE PLUS

Structure

Physicochemical Descriptors

Cross References