EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	Q5G48N75AW
EPA CompTox	DTXSID80164578

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

Q5G48N75AW

EPA CompTox

DTXSID80164578


InChI Key	NGFRBDQAKZEZJX-UHFFFAOYSA-N
Smiles	COc1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl
InChI	InChI=1S/C11H4Cl6O/c1-18-4-2-3-5(8(14)7(4)13)9(15)11(17)10(16)6(3)12/h2H,1H3

InChI Key

NGFRBDQAKZEZJX-UHFFFAOYSA-N

Smiles

COc1cc2c(Cl)c(Cl)c(Cl)c(Cl)c2c(Cl)c1Cl

InChI

InChI=1S/C11H4Cl6O/c1-18-4-2-3-5(8(14)7(4)13)9(15)11(17)10(16)6(3)12/h2H,1H3

Property Name	Value
Molecular Formula	C11H4Cl6O1
Molecular Weight	361.84
AlogP	6.77
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C11H4Cl6O1

Molecular Weight

361.84

AlogP

6.77

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	1506-15-6
NORMAN SUSDAT
FDA SRS	Q5G48N75AW
PubChem	73928
ChemSpider	66559.0

Resources

Reference

CAS NUMBER

1506-15-6

NORMAN SUSDAT

FDA SRS

Q5G48N75AW

PubChem

73928

ChemSpider

66559.0

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

1,2,3,4,5,6-HEXACHLORO-7-METHOXYNAPHTHALENE

Structure

Physicochemical Descriptors

Cross References