EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J74YM3C2KF
EPA CompTox	DTXSID0062395

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J74YM3C2KF

EPA CompTox

DTXSID0062395


InChI Key	MTPKMGABYQNMMG-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)Nc1cccc(Cl)c1
InChI	InChI=1S/C10H10ClNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(H,12,14)

InChI Key

MTPKMGABYQNMMG-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)Nc1cccc(Cl)c1

InChI

InChI=1S/C10H10ClNO2/c1-7(13)5-10(14)12-9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3,(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	2415-87-4
NORMAN SUSDAT
FDA SRS	J74YM3C2KF
PubChem	75487
ChemSpider	19970731.0

Resources

Reference

CAS NUMBER

2415-87-4

NORMAN SUSDAT

FDA SRS

J74YM3C2KF

PubChem

75487

ChemSpider

19970731.0

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

BUTANAMIDE, N-(3-CHLOROPHENYL)-3-OXO-

Structure

Physicochemical Descriptors

Cross References