EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10195557

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10195557


InChI Key	TXZFBHYDQGYOIT-UHFFFAOYSA-N
Smiles	ClCc1ccccc1C(=O)Cl
InChI	InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2

InChI Key

TXZFBHYDQGYOIT-UHFFFAOYSA-N

Smiles

ClCc1ccccc1C(=O)Cl

InChI

InChI=1S/C8H6Cl2O/c9-5-6-3-1-2-4-7(6)8(10)11/h1-4H,5H2

Property Name	Value
Molecular Formula	C8H6Cl2O1
Molecular Weight	187.98
AlogP	2.8
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	17.07
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H6Cl2O1

Molecular Weight

187.98

AlogP

2.8

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

17.07

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	42908-86-1
NORMAN SUSDAT
PubChem	3016395
ChemSpider	2284343.0

Resources

Reference

CAS NUMBER

42908-86-1

NORMAN SUSDAT

PubChem

3016395

ChemSpider

2284343.0

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-(CHLOROMETHYL)BENZOYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References