EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	6IA5HP6C8Z
EPA CompTox	DTXSID8034877

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

6IA5HP6C8Z

EPA CompTox

DTXSID8034877


InChI Key	ZLIBICFPKPWGIZ-UHFFFAOYSA-N
Smiles	c(ccc1N-c(nc(c2)C)nc2C)cc1
InChI	InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

InChI Key

ZLIBICFPKPWGIZ-UHFFFAOYSA-N

Smiles

c(ccc1N-c(nc(c2)C)nc2C)cc1

InChI

InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)

Property Name	Value
Molecular Formula	C12H13N3
Molecular Weight	199.11
AlogP	2.84
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	37.81
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H13N3

Molecular Weight

199.11

AlogP

2.84

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

37.81

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	53112-28-0
NORMAN SUSDAT
FDA SRS	6IA5HP6C8Z
PubChem	91650
ChemSpider	82753.0

Resources

Reference

CAS NUMBER

53112-28-0

NORMAN SUSDAT

FDA SRS

6IA5HP6C8Z

PubChem

91650

ChemSpider

82753.0

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

PYRIMETHANIL

Structure

Physicochemical Descriptors

Cross References