EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90142923

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90142923


InChI Key	PTOWDOKEXPHSFV-UHFFFAOYSA-N
Smiles	Cc1c(C(=O)Cl)c2ccccc2cc1
InChI	InChI=1S/C12H9ClO/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3

InChI Key

PTOWDOKEXPHSFV-UHFFFAOYSA-N

Smiles

Cc1c(C(=O)Cl)c2ccccc2cc1

InChI

InChI=1S/C12H9ClO/c1-8-6-7-9-4-2-3-5-10(9)11(8)12(13)14/h2-7H,1H3

Property Name	Value
Molecular Formula	C12H9Cl1O1
Molecular Weight	204.03
AlogP	3.53
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	17.07
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H9Cl1O1

Molecular Weight

204.03

AlogP

3.53

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

17.07

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	10008-12-5
NORMAN SUSDAT
PubChem	82288
ChemSpider	74260.0

Resources

Reference

CAS NUMBER

10008-12-5

NORMAN SUSDAT

PubChem

82288

ChemSpider

74260.0

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-METHYLNAPHTHALENE-1-CARBONYL CHLORIDE

Structure

Physicochemical Descriptors

Cross References