EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H35JF89KYM
EPA CompTox	DTXSID90235026

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H35JF89KYM

EPA CompTox

DTXSID90235026


InChI Key	KREWZPJDFAJBLV-UHFFFAOYSA-N
Smiles	O=C1c2cccc(Nc3ccc(Oc4ccccc4)cc3)c2C(=O)c2c1cccc2
InChI	InChI=1S/C26H17NO3/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)30-18-7-2-1-3-8-18/h1-16,27H

InChI Key

KREWZPJDFAJBLV-UHFFFAOYSA-N

Smiles

O=C1c2cccc(Nc3ccc(Oc4ccccc4)cc3)c2C(=O)c2c1cccc2

InChI

InChI=1S/C26H17NO3/c28-25-20-9-4-5-10-21(20)26(29)24-22(25)11-6-12-23(24)27-17-13-15-19(16-14-17)30-18-7-2-1-3-8-18/h1-16,27H

Property Name	Value
Molecular Formula	C26H17N1O3
Molecular Weight	391.12
AlogP	6.0
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	55.4
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C26H17N1O3

Molecular Weight

391.12

AlogP

6.0

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

55.4

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	85720-76-9
NORMAN SUSDAT
FDA SRS	H35JF89KYM
PubChem	16205632
ChemSpider	15359800.0

Resources

Reference

CAS NUMBER

85720-76-9

NORMAN SUSDAT

FDA SRS

H35JF89KYM

PubChem

16205632

ChemSpider

15359800.0

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-((4-PHENOXYPHENYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References