EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	R6CA66R2PD
EPA CompTox	DTXSID70232997

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

R6CA66R2PD

EPA CompTox

DTXSID70232997


InChI Key	PZFWXFIOPGAEJT-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(O)cc(c(N)c3C(=O)c2c(O)cc1)c1cc(O)c(O)cc1
InChI	InChI=1S/C20H14N2O6/c21-9-2-4-11(24)15-14(9)19(27)16-13(26)6-8(18(22)17(16)20(15)28)7-1-3-10(23)12(25)5-7/h1-6,23-26H,21-22H2

InChI Key

PZFWXFIOPGAEJT-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(O)cc(c(N)c3C(=O)c2c(O)cc1)c1cc(O)c(O)cc1

InChI

InChI=1S/C20H14N2O6/c21-9-2-4-11(24)15-14(9)19(27)16-13(26)6-8(18(22)17(16)20(15)28)7-1-3-10(23)12(25)5-7/h1-6,23-26H,21-22H2

Property Name	Value
Molecular Formula	C20H14N2O6
Molecular Weight	378.09
AlogP	2.12
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	1.0
Polar Surface Area	167.1
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C20H14N2O6

Molecular Weight

378.09

AlogP

2.12

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

1.0

Polar Surface Area

167.1

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	84100-90-3
NORMAN SUSDAT
FDA SRS	R6CA66R2PD
PubChem	16205455
ChemSpider	17333660.0

Resources

Reference

CAS NUMBER

84100-90-3

NORMAN SUSDAT

FDA SRS

R6CA66R2PD

PubChem

16205455

ChemSpider

17333660.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

1,5-DIAMINO-2-(3,4-DIHYDROXYPHENYL)-4,8-DIHYDROXYANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References