EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30191753

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30191753


InChI Key	XPASUWOQXAHESL-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1ccc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1
InChI	InChI=1S/C12H7N5O8/c18-14(19)8-3-1-7(2-4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H

InChI Key

XPASUWOQXAHESL-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1ccc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])cc1

InChI

InChI=1S/C12H7N5O8/c18-14(19)8-3-1-7(2-4-8)13-12-10(16(22)23)5-9(15(20)21)6-11(12)17(24)25/h1-6,13H

Property Name	Value
Molecular Formula	C12H7N5O8
Molecular Weight	349.03
AlogP	3.06
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	184.59
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H7N5O8

Molecular Weight

349.03

AlogP

3.06

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

184.59

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	38417-97-9
NORMAN SUSDAT
PubChem	631601
ChemSpider	548430.0

Resources

Reference

CAS NUMBER

38417-97-9

NORMAN SUSDAT

PubChem

631601

ChemSpider

548430.0

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-TRINITRO-N-(4-NITROPHENYL)ANILINE

Structure

Physicochemical Descriptors

Cross References