EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CR5KH591G4
EPA CompTox	DTXSID5075367

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CR5KH591G4

EPA CompTox

DTXSID5075367


InChI Key	PHUYGURFBULKPA-UHFFFAOYSA-N
Smiles	OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChI	InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H

InChI Key

PHUYGURFBULKPA-UHFFFAOYSA-N

Smiles

OC(c1ccc(Cl)cc1)c1ccc(Cl)cc1

InChI

InChI=1S/C13H10Cl2O/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10/h1-8,13,16H

Property Name	Value
Molecular Formula	C13H10Cl2O1
Molecular Weight	252.01
AlogP	4.08
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	20.23
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10Cl2O1

Molecular Weight

252.01

AlogP

4.08

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

20.23

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	90-97-1
NORMAN SUSDAT
FDA SRS	CR5KH591G4
PubChem	7033
ChemSpider	6766.0

Resources

Reference

CAS NUMBER

90-97-1

NORMAN SUSDAT

FDA SRS

CR5KH591G4

PubChem

7033

ChemSpider

6766.0

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

P,P'-DICHLOROBENZHYDROL

Structure

Physicochemical Descriptors

Cross References