EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	C35QN2Z58B
EPA CompTox	DTXSID7061352

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

C35QN2Z58B

EPA CompTox

DTXSID7061352


InChI Key	CCBICDLNWJRFPO-UHFFFAOYSA-N
Smiles	Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1
InChI	InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H

InChI Key

CCBICDLNWJRFPO-UHFFFAOYSA-N

Smiles

Oc1c(Cl)cc(cc1Cl)N=C1C=CC(=O)C=C1

InChI

InChI=1S/C12H7Cl2NO2/c13-10-5-8(6-11(14)12(10)17)15-7-1-3-9(16)4-2-7/h1-6,17H

Property Name	Value
Molecular Formula	C12H7Cl2N1O2
Molecular Weight	266.99
AlogP	3.47
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	49.66
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H7Cl2N1O2

Molecular Weight

266.99

AlogP

3.47

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

49.66

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	956-48-9
NORMAN SUSDAT
FDA SRS	C35QN2Z58B
ChemSpider	10661857.0

Resources

Reference

CAS NUMBER

956-48-9

NORMAN SUSDAT

FDA SRS

C35QN2Z58B

ChemSpider

10661857.0

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

2,6-DICHLOROINDOPHENOL

Structure

Physicochemical Descriptors

Cross References