EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W17H4JUH8R
EPA CompTox	DTXSID6067622

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W17H4JUH8R

EPA CompTox

DTXSID6067622


InChI Key	MQLBSYBWVCZQDB-UHFFFAOYSA-N
Smiles	ClC(Cl)C(=O)Nc1c[nH]c(=O)[nH]c1=O
InChI	InChI=1S/C6H5Cl2N3O3/c7-3(8)5(13)10-2-1-9-6(14)11-4(2)12/h1,3H,(H,10,13)(H2,9,11,12,14)

InChI Key

MQLBSYBWVCZQDB-UHFFFAOYSA-N

Smiles

ClC(Cl)C(=O)Nc1c[nH]c(=O)[nH]c1=O

InChI

InChI=1S/C6H5Cl2N3O3/c7-3(8)5(13)10-2-1-9-6(14)11-4(2)12/h1,3H,(H,10,13)(H2,9,11,12,14)

Property Name	Value
Molecular Formula	C6H5Cl2N3O3
Molecular Weight	236.97
AlogP	1.28
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	98.83
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C6H5Cl2N3O3

Molecular Weight

236.97

AlogP

1.28

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

98.83

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	31385-10-1
NORMAN SUSDAT
FDA SRS	W17H4JUH8R
PubChem	95974
ChemSpider	86643.0

Resources

Reference

CAS NUMBER

31385-10-1

NORMAN SUSDAT

FDA SRS

W17H4JUH8R

PubChem

95974

ChemSpider

86643.0

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, 2,2-DICHLORO-N-(1,2,3,4-TETRAHYDRO-2,4-DIOXO-5-PYRIMIDINYL)-

Structure

Physicochemical Descriptors

Cross References