EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90203664

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90203664


InChI Key	XRESJEKELBUBIL-UHFFFAOYSA-N
Smiles	Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCOc2ccccc2)cc1
InChI	InChI=1S/C28H21NO6/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)35-19-12-10-18(11-13-19)34-15-14-33-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2

InChI Key

XRESJEKELBUBIL-UHFFFAOYSA-N

Smiles

Nc1c2C(=O)c3c(cccc3)C(=O)c2c(O)cc1Oc1ccc(OCCOc2ccccc2)cc1

InChI

InChI=1S/C28H21NO6/c29-26-23(16-22(30)24-25(26)28(32)21-9-5-4-8-20(21)27(24)31)35-19-12-10-18(11-13-19)34-15-14-33-17-6-2-1-3-7-17/h1-13,16,30H,14-15,29H2

Property Name	Value
Molecular Formula	C28H21N1O6
Molecular Weight	467.14
AlogP	5.0
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	108.08
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C28H21N1O6

Molecular Weight

467.14

AlogP

5.0

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

108.08

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	55154-36-4
NORMAN SUSDAT
PubChem	6453140
ChemSpider	4955533.0

Resources

Reference

CAS NUMBER

55154-36-4

NORMAN SUSDAT

PubChem

6453140

ChemSpider

4955533.0

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-AMINO-4-HYDROXY-2-(4-(2-PHENOXYETHOXY)PHENOXY)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References