EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	M6C37HF83L
EPA CompTox	DTXSID3064277

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

M6C37HF83L

EPA CompTox

DTXSID3064277


InChI Key	BWAIAPNVNORHCV-UHFFFAOYSA-N
Smiles	Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O
InChI	InChI=1S/C20H14N2O4/c21-11-6-8-13(23)17-15(11)19(25)18-14(24)9-7-12(16(18)20(17)26)22-10-4-2-1-3-5-10/h1-9,22-24H,21H2

InChI Key

BWAIAPNVNORHCV-UHFFFAOYSA-N

Smiles

Nc1ccc(O)c2c1C(=O)c1c(O)ccc(Nc3ccccc3)c1C2=O

InChI

InChI=1S/C20H14N2O4/c21-11-6-8-13(23)17-15(11)19(25)18-14(24)9-7-12(16(18)20(17)26)22-10-4-2-1-3-5-10/h1-9,22-24H,21H2

Property Name	Value
Molecular Formula	C20H14N2O4
Molecular Weight	346.1
AlogP	3.2
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	112.65
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H14N2O4

Molecular Weight

346.1

AlogP

3.2

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

112.65

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	6370-89-4
NORMAN SUSDAT
FDA SRS	M6C37HF83L
PubChem	80745
ChemSpider	72905.0

Resources

Reference

CAS NUMBER

6370-89-4

NORMAN SUSDAT

FDA SRS

M6C37HF83L

PubChem

80745

ChemSpider

72905.0

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-(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References