EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	655MT5ZQE3
EPA CompTox	DTXSID50205260

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

655MT5ZQE3

EPA CompTox

DTXSID50205260


InChI Key	QFCNNIIPXGJBQT-UHFFFAOYSA-N
Smiles	OCc1c(c(O)c2C(=O)c3c(C(=O)c2c1[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2

InChI Key

QFCNNIIPXGJBQT-UHFFFAOYSA-N

Smiles

OCc1c(c(O)c2C(=O)c3c(C(=O)c2c1[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C15H6N4O13/c20-2-3-10(18(29)30)7-9(15(24)11(3)19(31)32)14(23)8-6(13(7)22)4(16(25)26)1-5(12(8)21)17(27)28/h1,20-21,24H,2H2

Property Name	Value
Molecular Formula	C15H6N4O13
Molecular Weight	449.99
AlogP	1.0
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	267.39
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C15H6N4O13

Molecular Weight

449.99

AlogP

1.0

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

267.39

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	567-95-3
NORMAN SUSDAT
FDA SRS	655MT5ZQE3
PubChem	5464178
ChemSpider	4576567.0

Resources

Reference

CAS NUMBER

567-95-3

NORMAN SUSDAT

FDA SRS

655MT5ZQE3

PubChem

5464178

ChemSpider

4576567.0

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

4,5-DIHYDROXY-2-HYDROXYMETHYL-1,3,6,8-TETRANITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References