EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6M5VL5EW3V
EPA CompTox	DTXSID1063516

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6M5VL5EW3V

EPA CompTox

DTXSID1063516


InChI Key	JUSWGNJYSBSOFM-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1cc(c2[nH]c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])c2c1)[N+](=O)[O-]
InChI	InChI=1S/C12H5N5O8/c18-14(19)5-1-7-8-2-6(15(20)21)4-10(17(24)25)12(8)13-11(7)9(3-5)16(22)23/h1-4,13H

InChI Key

JUSWGNJYSBSOFM-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1cc(c2[nH]c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])c2c1)[N+](=O)[O-]

InChI

InChI=1S/C12H5N5O8/c18-14(19)5-1-7-8-2-6(15(20)21)4-10(17(24)25)12(8)13-11(7)9(3-5)16(22)23/h1-4,13H

Property Name	Value
Molecular Formula	C12H5N5O8
Molecular Weight	347.01
AlogP	2.95
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	188.35
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C12H5N5O8

Molecular Weight

347.01

AlogP

2.95

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

188.35

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	4543-33-3
NORMAN SUSDAT
FDA SRS	6M5VL5EW3V
PubChem	72755
ChemSpider	65593.0

Resources

Reference

CAS NUMBER

4543-33-3

NORMAN SUSDAT

FDA SRS

6M5VL5EW3V

PubChem

72755

ChemSpider

65593.0

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

9H-CARBAZOLE, 1,3,6,8-TETRANITRO-

Structure

Physicochemical Descriptors

Cross References