EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90228418

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90228418


InChI Key	OHQGNVGQELARTB-LURJTMIESA-N
Smiles	[O-][N+](=O)c1cc(c(OC(=O)C2CCC(=O)N2)c(c1)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)/t6-/m0/s1

InChI Key

OHQGNVGQELARTB-LURJTMIESA-N

Smiles

[O-][N+](=O)c1cc(c(OC(=O)C2CCC(=O)N2)c(c1)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C11H8N4O9/c16-9-2-1-6(12-9)11(17)24-10-7(14(20)21)3-5(13(18)19)4-8(10)15(22)23/h3-4,6H,1-2H2,(H,12,16)/t6-/m0/s1

Property Name	Value
Molecular Formula	C11H8N4O9
Molecular Weight	340.03
AlogP	1.44
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	188.31
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C11H8N4O9

Molecular Weight

340.03

AlogP

1.44

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

188.31

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	77795-25-6
NORMAN SUSDAT
PubChem	44152001
ChemSpider	21163214.0

Resources

Reference

CAS NUMBER

77795-25-6

NORMAN SUSDAT

PubChem

44152001

ChemSpider

21163214.0

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

2,4,6-TRINITROPHENYL 5-OXO-L-PROLINATE

Structure

Physicochemical Descriptors

Cross References