EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BXB94RR5DW
EPA CompTox	DTXSID6062678

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BXB94RR5DW

EPA CompTox

DTXSID6062678


InChI Key	FOQABOMYTOFLPZ-UHFFFAOYSA-N
Smiles	CCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17-

InChI Key

FOQABOMYTOFLPZ-UHFFFAOYSA-N

Smiles

CCN(CCO)c1ccc(cc1)N=Nc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C16H18N4O3/c1-2-19(11-12-21)15-7-3-13(4-8-15)17-18-14-5-9-16(10-6-14)20(22)23/h3-10,21H,2,11-12H2,1H3/b18-17-

Property Name	Value
Molecular Formula	C16H18N4O3
Molecular Weight	314.14
AlogP	3.83
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	91.33
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H18N4O3

Molecular Weight

314.14

AlogP

3.83

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

91.33

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	2872-52-8
NORMAN SUSDAT
FDA SRS	BXB94RR5DW
PubChem	17886
ChemSpider	16894.0

Resources

Reference

CAS NUMBER

2872-52-8

NORMAN SUSDAT

FDA SRS

BXB94RR5DW

PubChem

17886

ChemSpider

16894.0

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

C.I. DISPERSE RED 1

Structure

Physicochemical Descriptors

Cross References