EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4QAV2WFX7G
EPA CompTox	DTXSID6066579

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4QAV2WFX7G

EPA CompTox

DTXSID6066579


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

InChI Key

PPGISMVFVBBTGY-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1S/C20H14N2O4/c21-11-6-8-13(23)17-15(11)19(25)16-12(22-10-4-2-1-3-5-10)7-9-14(24)18(16)20(17)26/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	20241-77-4
NORMAN SUSDAT
FDA SRS	4QAV2WFX7G
PubChem	88430
ChemSpider	79782.0

Resources

Reference

CAS NUMBER

20241-77-4

NORMAN SUSDAT

FDA SRS

4QAV2WFX7G

PubChem

88430

ChemSpider

79782.0

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-4,5-DIHYDROXY-8-(PHENYLAMINO)-

Structure

Physicochemical Descriptors

Cross References