EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70234294

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70234294


InChI Key	FBOXESQFFWYKPR-UHFFFAOYSA-N
Smiles	O=C1c2ccccc2c2c3c1cccc3c(Nc1cccc3c1C(=O)c1c(C3=O)c(Nc3cccc4c3C(=O)c3ccccc3C4=O)ccc1)cc2
InChI	InChI=1S/C45H24N2O5/c48-41-25-10-2-1-9-23(25)24-21-22-33(28-13-5-14-29(41)37(24)28)46-34-18-7-16-31-39(34)44(51)32-17-8-20-36(40(32)45(31)52)47-35-19-6-15-30-38(35)43(50)27-12-4-3-11-26(27)42(30)49/h1-22,46-47H

InChI Key

FBOXESQFFWYKPR-UHFFFAOYSA-N

Smiles

O=C1c2ccccc2c2c3c1cccc3c(Nc1cccc3c1C(=O)c1c(C3=O)c(Nc3cccc4c3C(=O)c3ccccc3C4=O)ccc1)cc2

InChI

InChI=1S/C45H24N2O5/c48-41-25-10-2-1-9-23(25)24-21-22-33(28-13-5-14-29(41)37(24)28)46-34-18-7-16-31-39(34)44(51)32-17-8-20-36(40(32)45(31)52)47-35-19-6-15-30-38(35)43(50)27-12-4-3-11-26(27)42(30)49/h1-22,46-47H

Property Name	Value
Molecular Formula	C45H24N2O5
Molecular Weight	672.17
AlogP	9.09
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	109.41
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C45H24N2O5

Molecular Weight

672.17

AlogP

9.09

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

109.41

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	85153-41-9
NORMAN SUSDAT
PubChem	44149230
ChemSpider	57523384.0

Resources

Reference

CAS NUMBER

85153-41-9

NORMAN SUSDAT

PubChem

44149230

ChemSpider

57523384.0

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-((9,10-DIHYDRO-9,10-DIOXO-1-ANTHRYL)AMINO)-5-((7-OXO-7HBENZ(DE)-3-ANTHRYL)AMINO)ANTHRAQUINONE

Structure

Physicochemical Descriptors

Cross References