EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4DWA4SN6HT
EPA CompTox	DTXSID3068259

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4DWA4SN6HT

EPA CompTox

DTXSID3068259


InChI Key	DPRSKCAGYLXDCY-UHFFFAOYSA-N
Smiles	Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
InChI	InChI=1S/C12H8Cl2O2/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7,15H

InChI Key

DPRSKCAGYLXDCY-UHFFFAOYSA-N

Smiles

Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1

InChI

InChI=1S/C12H8Cl2O2/c13-8-1-6-12(11(14)7-8)16-10-4-2-9(15)3-5-10/h1-7,15H

Property Name	Value
Molecular Formula	C12H8Cl2O2
Molecular Weight	253.99
AlogP	4.49
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	29.46
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H8Cl2O2

Molecular Weight

253.99

AlogP

4.49

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

29.46

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	40843-73-0
NORMAN SUSDAT
FDA SRS	4DWA4SN6HT
PubChem	94509
ChemSpider	85287.0

Resources

Reference

CAS NUMBER

40843-73-0

NORMAN SUSDAT

FDA SRS

4DWA4SN6HT

PubChem

94509

ChemSpider

85287.0

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

PHENOL, 4-(2,4-DICHLOROPHENOXY)-

Structure

Physicochemical Descriptors

Cross References