EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20944573

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20944573


InChI Key	WOXKBZOCKBHPDR-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=C(NC=3C=CC=CC3[N+](=O)[O-])C2C(=O)C=4C=CC=C(NC=5C=CC=CC5[N+](=O)[O-])C14
InChI	InChI=1/C26H16N4O6/c31-25-16-8-6-12-20(28-18-10-2-4-14-22(18)30(35)36)24(16)26(32)15-7-5-11-19(23(15)25)27-17-9-1-3-13-21(17)29(33)34/h1-14,27-28H

InChI Key

WOXKBZOCKBHPDR-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=C(NC=3C=CC=CC3[N+](=O)[O-])C2C(=O)C=4C=CC=C(NC=5C=CC=CC5[N+](=O)[O-])C14

InChI

InChI=1/C26H16N4O6/c31-25-16-8-6-12-20(28-18-10-2-4-14-22(18)30(35)36)24(16)26(32)15-7-5-11-19(23(15)25)27-17-9-1-3-13-21(17)29(33)34/h1-14,27-28H

Property Name	Value
Molecular Formula	C26H18N4O6
Molecular Weight	480.11
AlogP	5.77
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	144.48
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H18N4O6

Molecular Weight

480.11

AlogP

5.77

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

144.48

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	21982-51-4
NORMAN SUSDAT
PubChem	89126

Resources

Reference

CAS NUMBER

21982-51-4

NORMAN SUSDAT

PubChem

89126

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, 2025, gkaf1251 Read...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

1,5-BIS(O-NITROANILINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References