EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KPT8W628TF
EPA CompTox	DTXSID6063272

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KPT8W628TF

EPA CompTox

DTXSID6063272


InChI Key	WMFOCQJARALVQT-UHFFFAOYSA-N
Smiles	O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O
InChI	InChI=1S/C36H20N2O6/c39-31-19-9-1-3-11-21(19)33(41)29-25(31)15-7-17-27(29)37-35(43)23-13-5-6-14-24(23)36(44)38-28-18-8-16-26-30(28)34(42)22-12-4-2-10-20(22)32(26)40/h1-18H,(H,37,43)(H,38,44)

InChI Key

WMFOCQJARALVQT-UHFFFAOYSA-N

Smiles

O=C(Nc1cccc2c1C(=O)c1ccccc1C2=O)c1ccccc1C(=O)Nc1cccc2c1C(=O)c1ccccc1C2=O

InChI

InChI=1S/C36H20N2O6/c39-31-19-9-1-3-11-21(19)33(41)29-25(31)15-7-17-27(29)37-35(43)23-13-5-6-14-24(23)36(44)38-28-18-8-16-26-30(28)34(42)22-12-4-2-10-20(22)32(26)40/h1-18H,(H,37,43)(H,38,44)

Property Name	Value
Molecular Formula	C36H20N2O6
Molecular Weight	576.13
AlogP	6.51
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	133.46
Heavy Atoms	44.0

Property Name

Value

Molecular Formula

C36H20N2O6

Molecular Weight

576.13

AlogP

6.51

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

133.46

Heavy Atoms

44.0

Resources	Reference
CAS NUMBER	4028-94-8
NORMAN SUSDAT
FDA SRS	KPT8W628TF
PubChem	77649
ChemSpider	70052.0

Resources

Reference

CAS NUMBER

4028-94-8

NORMAN SUSDAT

FDA SRS

KPT8W628TF

PubChem

77649

ChemSpider

70052.0

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

1,2-BENZENEDICARBOXAMIDE, N,N'-BIS(9,10-DIHYDRO-9,10-DIOXO-1-ANTHRACENYL)-

Structure

Physicochemical Descriptors

Cross References