EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	421YJ21R1J
EPA CompTox	DTXSID3036654

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

421YJ21R1J

EPA CompTox

DTXSID3036654


InChI Key	JMRJWEJJUKUBEA-UHFFFAOYSA-N
Smiles	CC(=O)CC(=O)NC1=CC=C(C=C1)Cl
InChI	InChI=1S/C10H10ClNO2/c1-7(13)6-10(14)12-9-4-2-8(11)3-5-9/h2-5H,6H2,1H3,(H,12,14)

InChI Key

JMRJWEJJUKUBEA-UHFFFAOYSA-N

Smiles

CC(=O)CC(=O)NC1=CC=C(C=C1)Cl

InChI

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

Property Name	Value
Molecular Formula	C10H10Cl1N1O2
Molecular Weight	211.04
AlogP	2.26
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	46.17
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H10Cl1N1O2

Molecular Weight

211.04

AlogP

2.26

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

46.17

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	101-92-8
NORMAN SUSDAT
FDA SRS	421YJ21R1J
PubChem	7587
ChemSpider	7306.0

Resources

Reference

CAS NUMBER

101-92-8

NORMAN SUSDAT

FDA SRS

421YJ21R1J

PubChem

7587

ChemSpider

7306.0

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

4'-CHLOROACETOACETANILIDE

Structure

Physicochemical Descriptors

Cross References