EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID00929222

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID00929222


InChI Key	NAXPJDCDIPVXNE-UHFFFAOYSA-N
Smiles	O=C(N)C(Cl)(Cl)CCl
InChI	InChI=1/C3H4Cl3NO/c4-1-3(5,6)2(7)8/h1H2,(H2,7,8)

InChI Key

NAXPJDCDIPVXNE-UHFFFAOYSA-N

Smiles

O=C(N)C(Cl)(Cl)CCl

InChI

InChI=1/C3H4Cl3NO/c4-1-3(5,6)2(7)8/h1H2,(H2,7,8)

Property Name	Value
Molecular Formula	C3H4Cl3NO
Molecular Weight	174.94
AlogP	1.93
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	44.08
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C3H4Cl3NO

Molecular Weight

174.94

AlogP

1.93

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

44.08

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	13601-94-0
NORMAN SUSDAT
PubChem	83608

Resources

Reference

CAS NUMBER

13601-94-0

NORMAN SUSDAT

PubChem

83608

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

2,2,3-TRICHLOROPROPIONAMIDE

Structure

Physicochemical Descriptors

Cross References