EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W4M26CJU8R
EPA CompTox	DTXSID5070816

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W4M26CJU8R

EPA CompTox

DTXSID5070816


InChI Key	ZBTXWMXJWUFKMS-UHFFFAOYSA-N
Smiles	Oc1c2C(=O)c3c(C(=O)c2c(cc1)[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]
InChI	InChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H

InChI Key

ZBTXWMXJWUFKMS-UHFFFAOYSA-N

Smiles

Oc1c2C(=O)c3c(C(=O)c2c(cc1)[N+](=O)[O-])c(cc(c3O)[N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C14H5N3O10/c18-7-2-1-4(15(22)23)8-10(7)14(21)11-9(13(8)20)5(16(24)25)3-6(12(11)19)17(26)27/h1-3,18-19H

Property Name	Value
Molecular Formula	C14H5N3O10
Molecular Weight	375.0
AlogP	1.6
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	204.02
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C14H5N3O10

Molecular Weight

375.0

AlogP

1.6

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

204.02

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	67905-61-7
NORMAN SUSDAT
FDA SRS	W4M26CJU8R
PubChem	5484961
ChemSpider	4588623.0

Resources

Reference

CAS NUMBER

67905-61-7

NORMAN SUSDAT

FDA SRS

W4M26CJU8R

PubChem

5484961

ChemSpider

4588623.0

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

9,10-ANTHRACENEDIONE, 1,8-DIHYDROXY-2,4,5-TRINITRO-

Structure

Physicochemical Descriptors

Cross References