EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3R96AG5N5W
EPA CompTox	DTXSID00183145

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3R96AG5N5W

EPA CompTox

DTXSID00183145


InChI Key	GYPNJSBBOATUPK-UHFFFAOYSA-N
Smiles	CC(C)NC(=O)CCl
InChI	InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)

InChI Key

GYPNJSBBOATUPK-UHFFFAOYSA-N

Smiles

CC(C)NC(=O)CCl

InChI

InChI=1S/C5H10ClNO/c1-4(2)7-5(8)3-6/h4H,3H2,1-2H3,(H,7,8)

Property Name	Value
Molecular Formula	C5H10Cl1N1O1
Molecular Weight	135.05
AlogP	1.59
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C5H10Cl1N1O1

Molecular Weight

135.05

AlogP

1.59

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	2895-21-8
NORMAN SUSDAT
FDA SRS	3R96AG5N5W
PubChem	76171
ChemSpider	68655.0

Resources

Reference

CAS NUMBER

2895-21-8

NORMAN SUSDAT

FDA SRS

3R96AG5N5W

PubChem

76171

ChemSpider

68655.0

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...

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Last update: Monday, 3 November 2025

2-CHLORO-N-(1-METHYLETHYL)ACETAMIDE

Structure

Physicochemical Descriptors

Cross References