EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	980688H13O
EPA CompTox	DTXSID30148747

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

980688H13O

EPA CompTox

DTXSID30148747


InChI Key	UIDWQGRXEVDFCA-UHFFFAOYSA-N
Smiles	OCN1C(=O)CN(N=Cc2ccc(o2)[N+]([O-])=O)C1=O
InChI	InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2

InChI Key

UIDWQGRXEVDFCA-UHFFFAOYSA-N

Smiles

OCN1C(=O)CN(N=Cc2ccc(o2)[N+]([O-])=O)C1=O

InChI

InChI=1S/C9H8N4O6/c14-5-11-7(15)4-12(9(11)16)10-3-6-1-2-8(19-6)13(17)18/h1-3,14H,4-5H2

Property Name	Value
Molecular Formula	C9H8N4O6
Molecular Weight	268.04
AlogP	-0.26
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	129.49
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C9H8N4O6

Molecular Weight

268.04

AlogP

-0.26

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

129.49

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	1088-92-2
NORMAN SUSDAT
FDA SRS	980688H13O
PubChem	3033989
ChemSpider	7845528.0

Resources

Reference

CAS NUMBER

1088-92-2

NORMAN SUSDAT

FDA SRS

980688H13O

PubChem

3033989

ChemSpider

7845528.0

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

NIFURTOINOL

Structure

Physicochemical Descriptors

Cross References