EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L5YYP3DVN9
EPA CompTox	DTXSID80186179

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L5YYP3DVN9

EPA CompTox

DTXSID80186179


InChI Key	IARXLBTXILYASE-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc2c([nH]c3ccc(cc23)[N+](=O)[O-])cc1
InChI	InChI=1S/C12H7N3O4/c16-14(17)7-1-3-11-9(5-7)10-6-8(15(18)19)2-4-12(10)13-11/h1-6,13H

InChI Key

IARXLBTXILYASE-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc2c([nH]c3ccc(cc23)[N+](=O)[O-])cc1

InChI

InChI=1S/C12H7N3O4/c16-14(17)7-1-3-11-9(5-7)10-6-8(15(18)19)2-4-12(10)13-11/h1-6,13H

Property Name	Value
Molecular Formula	C12H7N3O4
Molecular Weight	257.04
AlogP	3.14
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	102.07
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C12H7N3O4

Molecular Weight

257.04

AlogP

3.14

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

102.07

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	3244-54-0
NORMAN SUSDAT
FDA SRS	L5YYP3DVN9
PubChem	76730
ChemSpider	69188.0

Resources

Reference

CAS NUMBER

3244-54-0

NORMAN SUSDAT

FDA SRS

L5YYP3DVN9

PubChem

76730

ChemSpider

69188.0

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, 23^rd March 2026

3,6-DINITRO-9H-CARBAZOLE

Structure

Physicochemical Descriptors

Cross References