EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70185535

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70185535


InChI Key	LKQHERLUEBGWGF-UHFFFAOYSA-N
Smiles	Nc1c(O)c2c(cc1)C(=O)c1c(O)ccc(N)c1C2=O
InChI	InChI=1S/C14H10N2O4/c15-6-3-4-8(17)11-10(6)14(20)9-5(12(11)18)1-2-7(16)13(9)19/h1-4,17,19H,15-16H2

InChI Key

LKQHERLUEBGWGF-UHFFFAOYSA-N

Smiles

Nc1c(O)c2c(cc1)C(=O)c1c(O)ccc(N)c1C2=O

InChI

InChI=1S/C14H10N2O4/c15-6-3-4-8(17)11-10(6)14(20)9-5(12(11)18)1-2-7(16)13(9)19/h1-4,17,19H,15-16H2

Property Name	Value
Molecular Formula	C14H10N2O4
Molecular Weight	270.06
AlogP	1.04
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Polar Surface Area	126.64
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H10N2O4

Molecular Weight

270.06

AlogP

1.04

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Polar Surface Area

126.64

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	31651-04-4
NORMAN SUSDAT
PubChem	16205060
ChemSpider	17333311.0

Resources

Reference

CAS NUMBER

31651-04-4

NORMAN SUSDAT

PubChem

16205060

ChemSpider

17333311.0

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

2,8-DIAMINO-1,5-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References