EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WK3AHS3R95
EPA CompTox	DTXSID90223746

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WK3AHS3R95

EPA CompTox

DTXSID90223746


InChI Key	HSKNJSHFPPHTAQ-UHFFFAOYSA-N
Smiles	CC(=O)NCCCl
InChI	InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)

InChI Key

HSKNJSHFPPHTAQ-UHFFFAOYSA-N

Smiles

CC(=O)NCCCl

InChI

InChI=1S/C4H8ClNO/c1-4(7)6-3-2-5/h2-3H2,1H3,(H,6,7)

Property Name	Value
Molecular Formula	C4H8Cl1N1O1
Molecular Weight	121.03
AlogP	1.2
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.59
Heavy Atoms	7.0

Property Name

Value

Molecular Formula

C4H8Cl1N1O1

Molecular Weight

121.03

AlogP

1.2

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.59

Heavy Atoms

7.0

Resources	Reference
CAS NUMBER	7355-58-0
NORMAN SUSDAT
FDA SRS	WK3AHS3R95
PubChem	81815
ChemSpider	73828.0

Resources

Reference

CAS NUMBER

7355-58-0

NORMAN SUSDAT

FDA SRS

WK3AHS3R95

PubChem

81815

ChemSpider

73828.0

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

ACETAMIDE, N-(2-CHLOROETHYL)-

Structure

Physicochemical Descriptors

Cross References