EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M3EFS94984
EPA CompTox	DTXSID1046689

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M3EFS94984

EPA CompTox

DTXSID1046689


InChI Key	KEEYRKYKLYARHO-UHFFFAOYSA-N
Smiles	Cc1cc(c(cc1Cc2c[nH]c(=N)[nH]c2=N)OC)OC
InChI	InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)

InChI Key

KEEYRKYKLYARHO-UHFFFAOYSA-N

Smiles

Cc1cc(c(cc1Cc2c[nH]c(=N)[nH]c2=N)OC)OC

InChI

InChI=1S/C14H18N4O2/c1-8-4-11(19-2)12(20-3)6-9(8)5-10-7-17-14(16)18-13(10)15/h4,6-7H,5H2,1-3H3,(H4,15,16,17,18)

Property Name	Value
Molecular Formula	C14H18N4O2
Molecular Weight	274.14
AlogP	1.22
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	4.0
Polar Surface Area	97.74
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H18N4O2

Molecular Weight

274.14

AlogP

1.22

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

4.0

Polar Surface Area

97.74

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	6981-18-6
NORMAN SUSDAT
FDA SRS	M3EFS94984
PubChem	23418
ChemSpider	21899.0

Resources

Reference

CAS NUMBER

6981-18-6

NORMAN SUSDAT

FDA SRS

M3EFS94984

PubChem

23418

ChemSpider

21899.0

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

ORMETOPRIM

Structure

Physicochemical Descriptors

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