EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8066216

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8066216


InChI Key	ARRNPOPZVLSDGB-UHFFFAOYSA-N
Smiles	O=C=Nc1ccc(Cc2ccc(cc2)N2C(=O)N(C2=O)c2ccc(Cc3ccc(cc3)N=C=O)cc2)cc1
InChI	InChI=1S/C30H20N4O4/c35-19-31-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)33-29(37)34(30(33)38)28-15-7-24(8-16-28)18-22-3-11-26(12-4-22)32-20-36/h1-16H,17-18H2

InChI Key

ARRNPOPZVLSDGB-UHFFFAOYSA-N

Smiles

O=C=Nc1ccc(Cc2ccc(cc2)N2C(=O)N(C2=O)c2ccc(Cc3ccc(cc3)N=C=O)cc2)cc1

InChI

InChI=1S/C30H20N4O4/c35-19-31-25-9-1-21(2-10-25)17-23-5-13-27(14-6-23)33-29(37)34(30(33)38)28-15-7-24(8-16-28)18-22-3-11-26(12-4-22)32-20-36/h1-16H,17-18H2

Property Name	Value
Molecular Formula	C30H20N4O4
Molecular Weight	500.15
AlogP	6.37
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	8.0
Polar Surface Area	99.48
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H20N4O4

Molecular Weight

500.15

AlogP

6.37

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

8.0

Polar Surface Area

99.48

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	17589-24-1
NORMAN SUSDAT
PubChem	87165
ChemSpider	78630.0

Resources

Reference

CAS NUMBER

17589-24-1

NORMAN SUSDAT

PubChem

87165

ChemSpider

78630.0

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

1,3-DIAZETIDINE-2,4-DIONE, 1,3-BIS[4-[(4-ISOCYANATOPHENYL)METHYL]PHENYL]-

Structure

Physicochemical Descriptors

Cross References