EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WL7YZ59W94
EPA CompTox	DTXSID9059591

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WL7YZ59W94

EPA CompTox

DTXSID9059591


InChI Key	SJHHHHHQWQOCDQ-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c2c1C(=O)c1c(c(O)ccc1N)C2=O
InChI	InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,15-16H2

InChI Key

SJHHHHHQWQOCDQ-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c2c1C(=O)c1c(c(O)ccc1N)C2=O

InChI

InChI=1S/C14H10N2O4/c15-5-1-3-7(17)11-9(5)13(19)10-6(16)2-4-8(18)12(10)14(11)20/h1-4,17-18H,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	128-94-9
NORMAN SUSDAT
FDA SRS	WL7YZ59W94
PubChem	31419
ChemSpider	29149.0

Resources

Reference

CAS NUMBER

128-94-9

NORMAN SUSDAT

FDA SRS

WL7YZ59W94

PubChem

31419

ChemSpider

29149.0

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-DIAMINO-4,5-DIHYDROXY-

Structure

Physicochemical Descriptors

Cross References