EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NII0A33SQL

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NII0A33SQL


InChI Key	BJUPUKIYTMVLCW-ONNFQVAWSA-N
Smiles	CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)N1
InChI	InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)/b10-4+

InChI Key

BJUPUKIYTMVLCW-ONNFQVAWSA-N

Smiles

CC1CN(N=Cc2oc(cc2)[N+]([O-])=O)C(=O)N1

InChI

InChI=1S/C9H10N4O4/c1-6-5-12(9(14)11-6)10-4-7-2-3-8(17-7)13(15)16/h2-4,6H,5H2,1H3,(H,11,14)/b10-4+

Property Name	Value
Molecular Formula	C9H10N4O4
Molecular Weight	238.07
AlogP	1.14
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	104.47
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C9H10N4O4

Molecular Weight

238.07

AlogP

1.14

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

104.47

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	15179-96-1
NORMAN SUSDAT
FDA SRS	NII0A33SQL

Resources

Reference

CAS NUMBER

15179-96-1

NORMAN SUSDAT

FDA SRS

NII0A33SQL

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

NIFURIMIDE

Structure

Physicochemical Descriptors

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