EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	54T0T0F4O2
EPA CompTox	DTXSID20206087

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

54T0T0F4O2

EPA CompTox

DTXSID20206087


InChI Key	HOWCLZBHAPFFAN-UHFFFAOYSA-N
Smiles	OC(=O)c1[n+]([O-])c2ccccc2c(c1)c1ccc(o1)[N+](=O)[O-]
InChI	InChI=1S/C14H8N2O6/c17-14(18)11-7-9(12-5-6-13(22-12)16(20)21)8-3-1-2-4-10(8)15(11)19/h1-7H,(H,17,18)

InChI Key

HOWCLZBHAPFFAN-UHFFFAOYSA-N

Smiles

OC(=O)c1[n+]([O-])c2ccccc2c(c1)c1ccc(o1)[N+](=O)[O-]

InChI

InChI=1S/C14H8N2O6/c17-14(18)11-7-9(12-5-6-13(22-12)16(20)21)8-3-1-2-4-10(8)15(11)19/h1-7H,(H,17,18)

Property Name	Value
Molecular Formula	C14H8N2O6
Molecular Weight	300.04
AlogP	2.34
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	120.52
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H8N2O6

Molecular Weight

300.04

AlogP

2.34

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

120.52

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	57474-29-0
NORMAN SUSDAT
FDA SRS	54T0T0F4O2
PubChem	71946
ChemSpider	64955.0

Resources

Reference

CAS NUMBER

57474-29-0

NORMAN SUSDAT

FDA SRS

54T0T0F4O2

PubChem

71946

ChemSpider

64955.0

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

NIFUROQUINE

Structure

Physicochemical Descriptors

Cross References