EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8LRU8EG7PC
EPA CompTox	DTXSID5065568

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8LRU8EG7PC

EPA CompTox

DTXSID5065568


InChI Key	NGNLGMGUWBMKHI-UHFFFAOYSA-N
Smiles	CNc1ccc(O)c2c1C(=O)c1c(c(N)ccc1O)C2=O
InChI	InChI=1S/C15H12N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,17-19H,16H2,1H3

InChI Key

NGNLGMGUWBMKHI-UHFFFAOYSA-N

Smiles

CNc1ccc(O)c2c1C(=O)c1c(c(N)ccc1O)C2=O

InChI

InChI=1S/C15H12N2O4/c1-17-7-3-5-9(19)13-11(7)15(21)12-8(18)4-2-6(16)10(12)14(13)20/h2-5,17-19H,16H2,1H3

Property Name	Value
Molecular Formula	C15H12N2O4
Molecular Weight	284.08
AlogP	1.5
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	1.0
Polar Surface Area	112.65
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C15H12N2O4

Molecular Weight

284.08

AlogP

1.5

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

1.0

Polar Surface Area

112.65

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	13643-37-3
NORMAN SUSDAT
FDA SRS	8LRU8EG7PC
PubChem	83633
ChemSpider	75457.0

Resources

Reference

CAS NUMBER

13643-37-3

NORMAN SUSDAT

FDA SRS

8LRU8EG7PC

PubChem

83633

ChemSpider

75457.0

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-AMINO-4,8-DIHYDROXY-5-(METHYLAMINO)-

Structure

Physicochemical Descriptors

Cross References