EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	24ESN0T32X
EPA CompTox	DTXSID8041406

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

24ESN0T32X

EPA CompTox

DTXSID8041406


InChI Key	BZWMYDJJDBFAPE-UHFFFAOYSA-N
Smiles	[K+].[O-]c1ccc(cc1Cl)c2ccccc2;[Na+].[O-]c1ccc(cc1Cl)c2ccccc2;Oc1ccc(cc1Cl)c2ccccc2
InChI	InChI=1S/C12H9ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H

InChI Key

BZWMYDJJDBFAPE-UHFFFAOYSA-N

Smiles

[K+].[O-]c1ccc(cc1Cl)c2ccccc2;[Na+].[O-]c1ccc(cc1Cl)c2ccccc2;Oc1ccc(cc1Cl)c2ccccc2

InChI

InChI=1S/C12H9ClO/c13-11-8-10(6-7-12(11)14)9-4-2-1-3-5-9/h1-8,14H

Property Name	Value
Molecular Formula	C12H9Cl1O1
Molecular Weight	204.03
AlogP	3.71
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	20.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9Cl1O1

Molecular Weight

204.03

AlogP

3.71

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

20.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	18128-16-0
NORMAN SUSDAT
FDA SRS	24ESN0T32X

Resources

Reference

CAS NUMBER

18128-16-0

NORMAN SUSDAT

FDA SRS

24ESN0T32X

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-BIPHENYLOL, 3-CHLORO-, POTASSIUM SALT

Structure

Physicochemical Descriptors

Cross References