EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	57V0Q05TMH
EPA CompTox	DTXSID0022351

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

57V0Q05TMH

EPA CompTox

DTXSID0022351


InChI Key	BTORSXCJJIWNIS-UHFFFAOYSA-N
Smiles	Oc1ccc(cc1)-c1cc(Cl)ccc1Cl
InChI	InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H

InChI Key

BTORSXCJJIWNIS-UHFFFAOYSA-N

Smiles

Oc1ccc(cc1)-c1cc(Cl)ccc1Cl

InChI

InChI=1S/C12H8Cl2O/c13-9-3-6-12(14)11(7-9)8-1-4-10(15)5-2-8/h1-7,15H

Property Name	Value
Molecular Formula	C12H8Cl2O1
Molecular Weight	238.0
AlogP	4.37
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H8Cl2O1

Molecular Weight

238.0

AlogP

4.37

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	53905-28-5
NORMAN SUSDAT
FDA SRS	57V0Q05TMH
PubChem	91653
ChemSpider	82756.0

Resources

Reference

CAS NUMBER

53905-28-5

NORMAN SUSDAT

FDA SRS

57V0Q05TMH

PubChem

91653

ChemSpider

82756.0

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...

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Last update: Monday, 3 November 2025

2,5-DICHLORO-4'-BIPHENYLOL

Structure

Physicochemical Descriptors

Cross References