EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	F0O89MB7QE

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

F0O89MB7QE


InChI Key	GCHKUUOPYMFGEY-VMPITWQZSA-N
Smiles	CCOC(=O)/C(=C/c1ncc(n1C)[N+]([O-])=O)C(C)=O
InChI	InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+

InChI Key

GCHKUUOPYMFGEY-VMPITWQZSA-N

Smiles

CCOC(=O)/C(=C/c1ncc(n1C)[N+]([O-])=O)C(C)=O

InChI

InChI=1S/C11H13N3O5/c1-4-19-11(16)8(7(2)15)5-9-12-6-10(13(9)3)14(17)18/h5-6H,4H2,1-3H3/b8-5+

Property Name	Value
Molecular Formula	C11H13N3O5
Molecular Weight	267.09
AlogP	0.86
Hydrogen Bond Acceptor	7.0
Number of Rotational Bond	5.0
Polar Surface Area	104.33
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C11H13N3O5

Molecular Weight

267.09

AlogP

0.86

Hydrogen Bond Acceptor

7.0

Number of Rotational Bond

5.0

Polar Surface Area

104.33

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	76448-31-2
NORMAN SUSDAT
FDA SRS	F0O89MB7QE

Resources

Reference

CAS NUMBER

76448-31-2

NORMAN SUSDAT

FDA SRS

F0O89MB7QE

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

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Structure

Physicochemical Descriptors

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