EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID7064996

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID7064996


InChI Key	YALJOHGBIWCGFV-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c(Nc2nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C21H9N15O18/c37-28(38)7-1-10(31(43)44)16(11(2-7)32(45)46)22-19-25-20(23-17-12(33(47)48)3-8(29(39)40)4-13(17)34(49)50)27-21(26-19)24-18-14(35(51)52)5-9(30(41)42)6-15(18)36(53)54/h1-6H,(H3,22,23,24,25,26,27)

InChI Key

YALJOHGBIWCGFV-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c(Nc2nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C21H9N15O18/c37-28(38)7-1-10(31(43)44)16(11(2-7)32(45)46)22-19-25-20(23-17-12(33(47)48)3-8(29(39)40)4-13(17)34(49)50)27-21(26-19)24-18-14(35(51)52)5-9(30(41)42)6-15(18)36(53)54/h1-6H,(H3,22,23,24,25,26,27)

Property Name	Value
Molecular Formula	C21H9N15O18
Molecular Weight	759.02
AlogP	2.54
Hydrogen Bond Acceptor	21.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	12.0
Polar Surface Area	472.71
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C21H9N15O18

Molecular Weight

759.02

AlogP

2.54

Hydrogen Bond Acceptor

21.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

12.0

Polar Surface Area

472.71

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	10201-29-3
NORMAN SUSDAT
ChemSpider	10556320.0

Resources

Reference

CAS NUMBER

10201-29-3

NORMAN SUSDAT

ChemSpider

10556320.0

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...

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Last update: Monday, 3 November 2025

1,3,5-TRIAZINE-2,4,6-TRIAMINE, N,N',N''-TRIS(2,4,6-TRINITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References