EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	67C7V88VDF
EPA CompTox	DTXSID30178802

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

67C7V88VDF

EPA CompTox

DTXSID30178802


InChI Key	XHTBQEDDFNUDSX-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(c(O)ccc3[N+](=O)[O-])C(=O)c2c(O)cc1
InChI	InChI=1S/C14H8N2O6/c15-5-1-3-7(17)11-9(5)13(19)10-6(16(21)22)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15H2

InChI Key

XHTBQEDDFNUDSX-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(c(O)ccc3[N+](=O)[O-])C(=O)c2c(O)cc1

InChI

InChI=1S/C14H8N2O6/c15-5-1-3-7(17)11-9(5)13(19)10-6(16(21)22)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15H2

Property Name	Value
Molecular Formula	C14H8N2O6
Molecular Weight	300.04
AlogP	1.36
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	143.76
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H8N2O6

Molecular Weight

300.04

AlogP

1.36

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

143.76

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	24069-55-4
NORMAN SUSDAT
FDA SRS	67C7V88VDF
PubChem	101532136
ChemSpider	4588370.0

Resources

Reference

CAS NUMBER

24069-55-4

NORMAN SUSDAT

FDA SRS

67C7V88VDF

PubChem

101532136

ChemSpider

4588370.0

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, 2025, gkaf1251 Read...

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

Last update: Monday, 3 November 2025

1-AMINO-4,5-DIHYDROXY-8-NITROANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References