EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1V1RC2A67P
EPA CompTox	DTXSID8041874

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1V1RC2A67P

EPA CompTox

DTXSID8041874


InChI Key	CJHXCRMKMMBYJQ-UHFFFAOYSA-N
Smiles	CCCCC1=C(NC(=NC1=O)N(C)C)C
InChI	InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)

InChI Key

CJHXCRMKMMBYJQ-UHFFFAOYSA-N

Smiles

CCCCC1=C(NC(=NC1=O)N(C)C)C

InChI

InChI=1S/C11H19N3O/c1-5-6-7-9-8(2)12-11(14(3)4)13-10(9)15/h5-7H2,1-4H3,(H,12,13,15)

Property Name	Value
Molecular Formula	C11H19N3O1
Molecular Weight	209.15
AlogP	1.9
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	49.25
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C11H19N3O1

Molecular Weight

209.15

AlogP

1.9

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

49.25

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5221-53-4
NORMAN SUSDAT
FDA SRS	1V1RC2A67P
PubChem	21290
ChemSpider	20014.0

Resources

Reference

CAS NUMBER

5221-53-4

NORMAN SUSDAT

FDA SRS

1V1RC2A67P

PubChem

21290

ChemSpider

20014.0

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

DIMETHIRIMOL

Structure

Physicochemical Descriptors

Cross References