EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90203467

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90203467


InChI Key	KCHSQBUPMQJKRM-UHFFFAOYSA-N
Smiles	COc1ccccc1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)cc1
InChI	InChI=1S/C21H16N2O3/c1-26-17-9-5-4-8-15(17)23-16-11-10-14(22)18-19(16)21(25)13-7-3-2-6-12(13)20(18)24/h2-11,23H,22H2,1H3

InChI Key

KCHSQBUPMQJKRM-UHFFFAOYSA-N

Smiles

COc1ccccc1Nc1c2C(=O)c3c(cccc3)C(=O)c2c(N)cc1

InChI

InChI=1S/C21H16N2O3/c1-26-17-9-5-4-8-15(17)23-16-11-10-14(22)18-19(16)21(25)13-7-3-2-6-12(13)20(18)24/h2-11,23H,22H2,1H3

Property Name	Value
Molecular Formula	C21H16N2O3
Molecular Weight	344.12
AlogP	3.8
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	81.42
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H16N2O3

Molecular Weight

344.12

AlogP

3.8

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

81.42

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	54946-80-4
NORMAN SUSDAT
PubChem	6453094
ChemSpider	4955487.0

Resources

Reference

CAS NUMBER

54946-80-4

NORMAN SUSDAT

PubChem

6453094

ChemSpider

4955487.0

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-AMINO-4-((2-METHOXYPHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References