EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40235278

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40235278


InChI Key	PRFLHIULISVRAU-UHFFFAOYSA-N
Smiles	Cc1cc(OCCOc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)ccc1
InChI	InChI=1S/C23H19NO5/c1-13-5-4-6-14(11-13)28-9-10-29-18-12-17(25)19-20(21(18)24)23(27)16-8-3-2-7-15(16)22(19)26/h2-8,11-12,25H,9-10,24H2,1H3

InChI Key

PRFLHIULISVRAU-UHFFFAOYSA-N

Smiles

Cc1cc(OCCOc2c(N)c3c(c(O)c2)C(=O)c2c(cccc2)C3=O)ccc1

InChI

InChI=1S/C23H19NO5/c1-13-5-4-6-14(11-13)28-9-10-29-18-12-17(25)19-20(21(18)24)23(27)16-8-3-2-7-15(16)22(19)26/h2-8,11-12,25H,9-10,24H2,1H3

Property Name	Value
Molecular Formula	C23H19N1O5
Molecular Weight	389.13
AlogP	3.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	98.85
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H19N1O5

Molecular Weight

389.13

AlogP

3.52

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

98.85

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	85946-14-1
NORMAN SUSDAT
PubChem	16205649
ChemSpider	14992263.0

Resources

Reference

CAS NUMBER

85946-14-1

NORMAN SUSDAT

PubChem

16205649

ChemSpider

14992263.0

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-HYDROXY-2-(2-(3-METHYLPHENOXY)ETHOXY)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References