EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	92H4DR2UHD
EPA CompTox	DTXSID90195797

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

92H4DR2UHD

EPA CompTox

DTXSID90195797


InChI Key	BRGSYTBCYKKSBQ-UHFFFAOYSA-N
Smiles	NC(=NC(=Nc1ccc(cc1)[N+](=O)[O-])N)N
InChI	InChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-1-3-6(4-2-5)14(15)16/h1-4H,(H6,9,10,11,12,13)

InChI Key

BRGSYTBCYKKSBQ-UHFFFAOYSA-N

Smiles

NC(=NC(=Nc1ccc(cc1)[N+](=O)[O-])N)N

InChI

InChI=1S/C8H10N6O2/c9-7(10)13-8(11)12-5-1-3-6(4-2-5)14(15)16/h1-4H,(H6,9,10,11,12,13)

Property Name	Value
Molecular Formula	C8H10N6O2
Molecular Weight	222.09
AlogP	0.42
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	2.0
Polar Surface Area	140.92
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C8H10N6O2

Molecular Weight

222.09

AlogP

0.42

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

140.92

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	4323-50-6
NORMAN SUSDAT
FDA SRS	92H4DR2UHD
PubChem	20322
ChemSpider	19146.0

Resources

Reference

CAS NUMBER

4323-50-6

NORMAN SUSDAT

FDA SRS

92H4DR2UHD

PubChem

20322

ChemSpider

19146.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BIGUANIDE, 1-(P-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References