EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XBN9R475JU
EPA CompTox	DTXSID70240537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XBN9R475JU

EPA CompTox

DTXSID70240537


InChI Key	NLLUNRCIKRPYMQ-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c(NC(=O)OC2)cc1
InChI	InChI=1S/C8H6N2O4/c11-8-9-7-2-1-6(10(12)13)3-5(7)4-14-8/h1-3H,4H2,(H,9,11)

InChI Key

NLLUNRCIKRPYMQ-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c(NC(=O)OC2)cc1

InChI

InChI=1S/C8H6N2O4/c11-8-9-7-2-1-6(10(12)13)3-5(7)4-14-8/h1-3H,4H2,(H,9,11)

Property Name	Value
Molecular Formula	C8H6N2O4
Molecular Weight	194.03
AlogP	1.66
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	81.47
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C8H6N2O4

Molecular Weight

194.03

AlogP

1.66

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

81.47

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	94107-60-5
NORMAN SUSDAT
FDA SRS	XBN9R475JU
PubChem	16205970
ChemSpider	14697433.0

Resources

Reference

CAS NUMBER

94107-60-5

NORMAN SUSDAT

FDA SRS

XBN9R475JU

PubChem

16205970

ChemSpider

14697433.0

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

1,4-DIHYDRO-6-NITRO-2H-3,1-BENZOXAZIN-2-ONE

Structure

Physicochemical Descriptors

Cross References