EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5KXO30B5F8
EPA CompTox	DTXSID9052630

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5KXO30B5F8

EPA CompTox

DTXSID9052630


InChI Key	BFVHBHKMLIBQNN-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1ccccc1Cl
InChI	InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)

InChI Key

BFVHBHKMLIBQNN-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1ccccc1Cl

InChI

InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11/h2-5H,6H2,1H3,(H,12,14)

Property Name	Value
Molecular Formula	C10H10Cl1N1O2
Molecular Weight	211.04
AlogP	2.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.66
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H10Cl1N1O2

Molecular Weight

211.04

AlogP

2.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.66

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	93-70-9
NORMAN SUSDAT
FDA SRS	5KXO30B5F8
PubChem	7156
ChemSpider	6889.0

Resources

Reference

CAS NUMBER

93-70-9

NORMAN SUSDAT

FDA SRS

5KXO30B5F8

PubChem

7156

ChemSpider

6889.0

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, 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

N-(2-CHLOROPHENYL)-3-OXOBUTANAMIDE

Structure

Physicochemical Descriptors

Cross References