EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00987766

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00987766


InChI Key	DALLAISNTUBBNX-UHFFFAOYSA-N
Smiles	ClC1=CC=C(C=C1Cl)C(O)C=2C=CC=CC2
InChI	InChI=1/C13H10Cl2O/c14-11-7-6-10(8-12(11)15)13(16)9-4-2-1-3-5-9/h1-8,13,16H

InChI Key

DALLAISNTUBBNX-UHFFFAOYSA-N

Smiles

ClC1=CC=C(C=C1Cl)C(O)C=2C=CC=CC2

InChI

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

Property Name	Value
Molecular Formula	C13H10Cl2O
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

C13H10Cl2O

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	68240-78-8
NORMAN SUSDAT
PubChem	2758060

Resources

Reference

CAS NUMBER

68240-78-8

NORMAN SUSDAT

PubChem

2758060

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

3,4-DICHLOROBENZHYDRYL ALCOHOL

Structure

Physicochemical Descriptors

Cross References