EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	E4X5PVW2TV
EPA CompTox	DTXSID50183135

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

E4X5PVW2TV

EPA CompTox

DTXSID50183135


InChI Key	PKSVTEMCGNQIMD-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)C(=O)c1c(Cl)cccc1
InChI	InChI=1S/C13H10ClNO/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H,15H2

InChI Key

PKSVTEMCGNQIMD-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)C(=O)c1c(Cl)cccc1

InChI

InChI=1S/C13H10ClNO/c14-11-7-3-1-5-9(11)13(16)10-6-2-4-8-12(10)15/h1-8H,15H2

Property Name	Value
Molecular Formula	C13H10Cl1N1O1
Molecular Weight	231.05
AlogP	3.15
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	43.09
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C13H10Cl1N1O1

Molecular Weight

231.05

AlogP

3.15

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

43.09

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	2894-45-3
NORMAN SUSDAT
FDA SRS	E4X5PVW2TV
PubChem	76165
ChemSpider	68649.0

Resources

Reference

CAS NUMBER

2894-45-3

NORMAN SUSDAT

FDA SRS

E4X5PVW2TV

PubChem

76165

ChemSpider

68649.0

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

2-AMINO-2'-CHLOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References