EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	X7JG8WE7JB
EPA CompTox	DTXSID1063566

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

X7JG8WE7JB

EPA CompTox

DTXSID1063566


InChI Key	WSZULUJFSWLUAF-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1O)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O
InChI	InChI=1S/C21H16N2O5/c1-8-6-9(2-4-13(8)24)10-7-12(23)16-18(19(10)26)21(28)15-11(22)3-5-14(25)17(15)20(16)27/h2-7,24-26H,22-23H2,1H3

InChI Key

WSZULUJFSWLUAF-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1O)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O

InChI

InChI=1S/C21H16N2O5/c1-8-6-9(2-4-13(8)24)10-7-12(23)16-18(19(10)26)21(28)15-11(22)3-5-14(25)17(15)20(16)27/h2-7,24-26H,22-23H2,1H3

Property Name	Value
Molecular Formula	C21H16N2O5
Molecular Weight	376.11
AlogP	2.72
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	1.0
Polar Surface Area	146.87
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H16N2O5

Molecular Weight

376.11

AlogP

2.72

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

1.0

Polar Surface Area

146.87

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	4702-65-2
NORMAN SUSDAT
FDA SRS	X7JG8WE7JB
PubChem	78430
ChemSpider	70799.0

Resources

Reference

CAS NUMBER

4702-65-2

NORMAN SUSDAT

FDA SRS

X7JG8WE7JB

PubChem

78430

ChemSpider

70799.0

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, 4,8-DIAMINO-1,5-DIHYDROXY-2-(4-HYDROXY-3-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References