EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1L6QO8D4UP
EPA CompTox	DTXSID1062677

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1L6QO8D4UP

EPA CompTox

DTXSID1062677


InChI Key	TUXJTJITXCHUEL-UHFFFAOYSA-N
Smiles	COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N
InChI	InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3

InChI Key

TUXJTJITXCHUEL-UHFFFAOYSA-N

Smiles

COc1cc(N)c2C(=O)c3ccccc3C(=O)c2c1N

InChI

InChI=1S/C15H12N2O3/c1-20-10-6-9(16)11-12(13(10)17)15(19)8-5-3-2-4-7(8)14(11)18/h2-6H,16-17H2,1H3

Property Name	Value
Molecular Formula	C15H12N2O3
Molecular Weight	268.08
AlogP	1.64
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	95.41
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C15H12N2O3

Molecular Weight

268.08

AlogP

1.64

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

95.41

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	2872-48-2
NORMAN SUSDAT
FDA SRS	1L6QO8D4UP
PubChem	17885
ChemSpider	16893.0

Resources

Reference

CAS NUMBER

2872-48-2

NORMAN SUSDAT

FDA SRS

1L6QO8D4UP

PubChem

17885

ChemSpider

16893.0

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, 1,4-DIAMINO-2-METHOXY-

Structure

Physicochemical Descriptors

Cross References