EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S38KEL5AQR
EPA CompTox	DTXSID0068947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S38KEL5AQR

EPA CompTox

DTXSID0068947


InChI Key	OCSYCDVQABSEPJ-UHFFFAOYSA-N
Smiles	Clc1c[nH]c(=O)nc1
InChI	InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

InChI Key

OCSYCDVQABSEPJ-UHFFFAOYSA-N

Smiles

Clc1c[nH]c(=O)nc1

InChI

InChI=1S/C4H3ClN2O/c5-3-1-6-4(8)7-2-3/h1-2H,(H,6,7,8)

Property Name	Value
Molecular Formula	C4H3Cl1N2O1
Molecular Weight	129.99
AlogP	0.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	46.01
Heavy Atoms	8.0

Property Name

Value

Molecular Formula

C4H3Cl1N2O1

Molecular Weight

129.99

AlogP

0.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

46.01

Heavy Atoms

8.0

Resources	Reference
CAS NUMBER	54326-16-8
NORMAN SUSDAT
FDA SRS	S38KEL5AQR
PubChem	108578
ChemSpider	97627.0

Resources

Reference

CAS NUMBER

54326-16-8

NORMAN SUSDAT

FDA SRS

S38KEL5AQR

PubChem

108578

ChemSpider

97627.0

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(1H)-PYRIMIDINONE, 5-CHLORO-

Structure

Physicochemical Descriptors

Cross References