EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	NDQ3L9F7DM
EPA CompTox	DTXSID6052116

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

NDQ3L9F7DM

EPA CompTox

DTXSID6052116


InChI Key	OVPZEFAFTQSEJB-UHFFFAOYSA-N
Smiles	COc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O
InChI	InChI=1S/C21H16N2O5/c1-28-10-4-2-9(3-5-10)11-8-13(23)16-18(19(11)25)21(27)15-12(22)6-7-14(24)17(15)20(16)26/h2-8,24-25H,22-23H2,1H3

InChI Key

OVPZEFAFTQSEJB-UHFFFAOYSA-N

Smiles

COc1ccc(cc1)c1c(O)c2c(c(N)c1)C(=O)c1c(c(N)ccc1O)C2=O

InChI

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

Property Name	Value
Molecular Formula	C21H16N2O5
Molecular Weight	376.11
AlogP	2.71
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	135.87
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C21H16N2O5

Molecular Weight

376.11

AlogP

2.71

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

135.87

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	4702-64-1
NORMAN SUSDAT
FDA SRS	NDQ3L9F7DM
PubChem	20826
ChemSpider	19601.0

Resources

Reference

CAS NUMBER

4702-64-1

NORMAN SUSDAT

FDA SRS

NDQ3L9F7DM

PubChem

20826

ChemSpider

19601.0

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, 23^rd March 2026

4,8-DIAMINO-1,5-DIHYDROXY-2-(4-METHOXYPHENYL)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References