EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	UC5PW9NXH6
EPA CompTox	DTXSID2067531

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

UC5PW9NXH6

EPA CompTox

DTXSID2067531


InChI Key	FWIMKFKYOGWCNZ-UHFFFAOYSA-N
Smiles	COc1nc(nc(OC)c1[N+](=O)[O-])c1ccccc1
InChI	InChI=1S/C12H11N3O4/c1-18-11-9(15(16)17)12(19-2)14-10(13-11)8-6-4-3-5-7-8/h3-7H,1-2H3

InChI Key

FWIMKFKYOGWCNZ-UHFFFAOYSA-N

Smiles

COc1nc(nc(OC)c1[N+](=O)[O-])c1ccccc1

InChI

InChI=1S/C12H11N3O4/c1-18-11-9(15(16)17)12(19-2)14-10(13-11)8-6-4-3-5-7-8/h3-7H,1-2H3

Property Name	Value
Molecular Formula	C12H11N3O4
Molecular Weight	261.07
AlogP	2.07
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	4.0
Polar Surface Area	87.38
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H11N3O4

Molecular Weight

261.07

AlogP

2.07

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

4.0

Polar Surface Area

87.38

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	29939-35-3
NORMAN SUSDAT
FDA SRS	UC5PW9NXH6
PubChem	121597
ChemSpider	108501.0

Resources

Reference

CAS NUMBER

29939-35-3

NORMAN SUSDAT

FDA SRS

UC5PW9NXH6

PubChem

121597

ChemSpider

108501.0

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

PYRIMIDINE, 4,6-DIMETHOXY-5-NITRO-2-PHENYL-

Structure

Physicochemical Descriptors

Cross References