EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4HA82ZEY3J
EPA CompTox	DTXSID2022200

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4HA82ZEY3J

EPA CompTox

DTXSID2022200


InChI Key	APHLSUBLNQBFTM-UHFFFAOYSA-N
Smiles	Nc1c(cccc1)C(=O)c1ccc(Cl)cc1
InChI	InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)15/h1-8H,15H2

InChI Key

APHLSUBLNQBFTM-UHFFFAOYSA-N

Smiles

Nc1c(cccc1)C(=O)c1ccc(Cl)cc1

InChI

InChI=1S/C13H10ClNO/c14-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)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	2894-51-1
NORMAN SUSDAT
FDA SRS	4HA82ZEY3J
PubChem	76166
ChemSpider	68650.0

Resources

Reference

CAS NUMBER

2894-51-1

NORMAN SUSDAT

FDA SRS

4HA82ZEY3J

PubChem

76166

ChemSpider

68650.0

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-4'-CHLOROBENZOPHENONE

Structure

Physicochemical Descriptors

Cross References