EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80207717

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80207717


InChI Key	MZXBGQAYUVYKAL-UHFFFAOYSA-N
Smiles	CCc1c(ccc(Cc2cc(CC)c(cc2)N2C(=O)C=CC2=O)c1)N1C(=O)C=CC1=O
InChI	InChI=1S/C25H22N2O4/c1-3-18-14-16(5-7-20(18)26-22(28)9-10-23(26)29)13-17-6-8-21(19(4-2)15-17)27-24(30)11-12-25(27)31/h5-12,14-15H,3-4,13H2,1-2H3

InChI Key

MZXBGQAYUVYKAL-UHFFFAOYSA-N

Smiles

CCc1c(ccc(Cc2cc(CC)c(cc2)N2C(=O)C=CC2=O)c1)N1C(=O)C=CC1=O

InChI

InChI=1S/C25H22N2O4/c1-3-18-14-16(5-7-20(18)26-22(28)9-10-23(26)29)13-17-6-8-21(19(4-2)15-17)27-24(30)11-12-25(27)31/h5-12,14-15H,3-4,13H2,1-2H3

Property Name	Value
Molecular Formula	C25H22N2O4
Molecular Weight	414.16
AlogP	3.26
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	6.0
Polar Surface Area	74.76
Heavy Atoms	31.0

Property Name

Value

Molecular Formula

C25H22N2O4

Molecular Weight

414.16

AlogP

3.26

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

6.0

Polar Surface Area

74.76

Heavy Atoms

31.0

Resources	Reference
CAS NUMBER	58978-10-2
NORMAN SUSDAT
PubChem	100914
ChemSpider	91175.0

Resources

Reference

CAS NUMBER

58978-10-2

NORMAN SUSDAT

PubChem

100914

ChemSpider

91175.0

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

1,1'-(METHYLENEBIS(2-ETHYL-4,1-PHENYLENE))BIS-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References