EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3H3S5Y29E7
EPA CompTox	DTXSID5061794

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3H3S5Y29E7

EPA CompTox

DTXSID5061794


InChI Key	KEGNUIZNBCHWLZ-UHFFFAOYSA-N
Smiles	Oc1cccc2c(Cl)ccc(Cl)c12
InChI	InChI=1S/C10H6Cl2O/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13/h1-5,13H

InChI Key

KEGNUIZNBCHWLZ-UHFFFAOYSA-N

Smiles

Oc1cccc2c(Cl)ccc(Cl)c12

InChI

InChI=1S/C10H6Cl2O/c11-7-4-5-8(12)10-6(7)2-1-3-9(10)13/h1-5,13H

Property Name	Value
Molecular Formula	C10H6Cl2O1
Molecular Weight	211.98
AlogP	3.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Polar Surface Area	20.23
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H6Cl2O1

Molecular Weight

211.98

AlogP

3.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Polar Surface Area

20.23

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	1574-18-1
NORMAN SUSDAT
FDA SRS	3H3S5Y29E7
PubChem	74085
ChemSpider	66701.0

Resources

Reference

CAS NUMBER

1574-18-1

NORMAN SUSDAT

FDA SRS

3H3S5Y29E7

PubChem

74085

ChemSpider

66701.0

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-NAPHTHALENOL, 5,8-DICHLORO-

Structure

Physicochemical Descriptors

Cross References