EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Plastic additives
Molecule Category	Free-form
UNII	PHR838Y52L
EPA CompTox	DTXSID8024993

Keyword(s):

Food Contact Chemicals ; Plastic additives

Molecule Category

Free-form

UNII

PHR838Y52L

EPA CompTox

DTXSID8024993


InChI Key	CEJLBZWIKQJOAT-UHFFFAOYSA-N
Smiles	[K+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O
InChI	InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

InChI Key

CEJLBZWIKQJOAT-UHFFFAOYSA-N

Smiles

[K+].ClN1C(=O)[N-]C(=O)N(Cl)C1=O

InChI

InChI=1S/C3HCl2N3O3/c4-7-1(9)6-2(10)8(5)3(7)11/h(H,6,9,10)

Property Name	Value
Molecular Formula	C3H1Cl2N3O3
Molecular Weight	196.94
AlogP	-0.89
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	77.12
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C3H1Cl2N3O3

Molecular Weight

196.94

AlogP

-0.89

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

77.12

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	2782-57-2
NORMAN SUSDAT
FDA SRS	PHR838Y52L
PubChem	16726
ChemSpider	15857.0

Resources

Reference

CAS NUMBER

2782-57-2

NORMAN SUSDAT

FDA SRS

PHR838Y52L

PubChem

16726

ChemSpider

15857.0

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...

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

Last update: Monday, 3 November 2025

DICHLORO-1,3,5-TRIAZINETRIONE

Structure

Physicochemical Descriptors

Cross References