EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30223801

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30223801


InChI Key	OYLXVFVDAAGGPL-UHFFFAOYSA-N
Smiles	COc1ccccc1Nc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1
InChI	InChI=1S/C21H15NO4/c1-26-17-9-5-4-8-14(17)22-15-10-11-16(23)19-18(15)20(24)12-6-2-3-7-13(12)21(19)25/h2-11,22-23H,1H3

InChI Key

OYLXVFVDAAGGPL-UHFFFAOYSA-N

Smiles

COc1ccccc1Nc1c2C(=O)c3ccccc3C(=O)c2c(O)cc1

InChI

InChI=1S/C21H15NO4/c1-26-17-9-5-4-8-14(17)22-15-10-11-16(23)19-18(15)20(24)12-6-2-3-7-13(12)21(19)25/h2-11,22-23H,1H3

Property Name	Value
Molecular Formula	C21H15N1O4
Molecular Weight	345.1
AlogP	3.92
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	75.63
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H15N1O4

Molecular Weight

345.1

AlogP

3.92

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

75.63

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	73615-74-4
NORMAN SUSDAT
PubChem	16205300
ChemSpider	17333518.0

Resources

Reference

CAS NUMBER

73615-74-4

NORMAN SUSDAT

PubChem

16205300

ChemSpider

17333518.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References