EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID4064345

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID4064345


InChI Key	KGZMABLDPNAGFQ-UHFFFAOYSA-N
Smiles	O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(cc3)C(=O)Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c1C2=O)c1ccccc1
InChI	InChI=1S/C50H30N4O8/c55-43-33-17-9-21-37(41(33)45(57)31-15-7-19-35(39(31)43)51-47(59)27-11-3-1-4-12-27)53-49(61)29-23-25-30(26-24-29)50(62)54-38-22-10-18-34-42(38)46(58)32-16-8-20-36(40(32)44(34)56)52-48(60)28-13-5-2-6-14-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)

InChI Key

KGZMABLDPNAGFQ-UHFFFAOYSA-N

Smiles

O=C(Nc1cccc2c1C(=O)c1cccc(NC(=O)c3ccc(cc3)C(=O)Nc3cccc4c3C(=O)c3cccc(NC(=O)c5ccccc5)c3C4=O)c1C2=O)c1ccccc1

InChI

InChI=1S/C50H30N4O8/c55-43-33-17-9-21-37(41(33)45(57)31-15-7-19-35(39(31)43)51-47(59)27-11-3-1-4-12-27)53-49(61)29-23-25-30(26-24-29)50(62)54-38-22-10-18-34-42(38)46(58)32-16-8-20-36(40(32)44(34)56)52-48(60)28-13-5-2-6-14-28/h1-26H,(H,51,59)(H,52,60)(H,53,61)(H,54,62)

Property Name	Value
Molecular Formula	C50H30N4O8
Molecular Weight	814.21
AlogP	9.01
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	8.0
Polar Surface Area	191.66
Heavy Atoms	62.0

Property Name

Value

Molecular Formula

C50H30N4O8

Molecular Weight

814.21

AlogP

9.01

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

8.0

Polar Surface Area

191.66

Heavy Atoms

62.0

Resources	Reference
CAS NUMBER	6417-50-1
NORMAN SUSDAT
PubChem	16129663
ChemSpider	17286473.0

Resources

Reference

CAS NUMBER

6417-50-1

NORMAN SUSDAT

PubChem

16129663

ChemSpider

17286473.0

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

1,4-BENZENEDICARBOXAMIDE, N,N'-BIS[5-(BENZOYLAMINO)-9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL]-

Structure

Physicochemical Descriptors

Cross References