EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TT2R9R8HY2
EPA CompTox	DTXSID60240485

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TT2R9R8HY2

EPA CompTox

DTXSID60240485


InChI Key	NKKHMOVEDDICJL-UHFFFAOYSA-N
Smiles	[O-][N+](=O)C1C(=O)C2=CC=CC=C2C2=CC=CC=C2C1=O
InChI	InChI=1S/C15H9NO4/c17-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(18)13(14)16(19)20/h1-8,13H

InChI Key

NKKHMOVEDDICJL-UHFFFAOYSA-N

Smiles

[O-][N+](=O)C1C(=O)C2=CC=CC=C2C2=CC=CC=C2C1=O

InChI

InChI=1S/C15H9NO4/c17-14-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(18)13(14)16(19)20/h1-8,13H

Property Name	Value
Molecular Formula	C15H9N1O4
Molecular Weight	267.05
AlogP	2.38
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	77.28
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H9N1O4

Molecular Weight

267.05

AlogP

2.38

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

77.28

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	94088-73-0
NORMAN SUSDAT
FDA SRS	TT2R9R8HY2
PubChem	44152780
ChemSpider	21166678.0

Resources

Reference

CAS NUMBER

94088-73-0

NORMAN SUSDAT

FDA SRS

TT2R9R8HY2

PubChem

44152780

ChemSpider

21166678.0

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

6-NITRO-5H-DIBENZO(A,C)CYCLOHEPTENE-5,7(6H)-DIONE

Structure

Physicochemical Descriptors

Cross References