EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	RK3M5KB5GL
EPA CompTox	DTXSID50199438

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

RK3M5KB5GL

EPA CompTox

DTXSID50199438


InChI Key	DYGJZCCUSXSGBE-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C18H5N9O18/c28-19(29)6-1-8(21(32)33)14(9(2-6)22(34)35)16-12(25(40)41)5-13(26(42)43)17(18(16)27(44)45)15-10(23(36)37)3-7(20(30)31)4-11(15)24(38)39/h1-5H

InChI Key

DYGJZCCUSXSGBE-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C18H5N9O18/c28-19(29)6-1-8(21(32)33)14(9(2-6)22(34)35)16-12(25(40)41)5-13(26(42)43)17(18(16)27(44)45)15-10(23(36)37)3-7(20(30)31)4-11(15)24(38)39/h1-5H

Property Name	Value
Molecular Formula	C18H5N9O18
Molecular Weight	634.98
AlogP	4.19
Hydrogen Bond Acceptor	18.0
Number of Rotational Bond	11.0
Polar Surface Area	388.26
Heavy Atoms	45.0

Property Name

Value

Molecular Formula

C18H5N9O18

Molecular Weight

634.98

AlogP

4.19

Hydrogen Bond Acceptor

18.0

Number of Rotational Bond

11.0

Polar Surface Area

388.26

Heavy Atoms

45.0

Resources	Reference
CAS NUMBER	51460-84-5
NORMAN SUSDAT
FDA SRS	RK3M5KB5GL
PubChem	96493
ChemSpider	87110.0

Resources

Reference

CAS NUMBER

51460-84-5

NORMAN SUSDAT

FDA SRS

RK3M5KB5GL

PubChem

96493

ChemSpider

87110.0

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

2,2',2'',4,4',4'',6,6',6''-NONANITRO-M-TERPHENYL

Structure

Physicochemical Descriptors

Cross References