EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10181975

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10181975


InChI Key	OEUTXEVXKFXZPB-UHFFFAOYSA-N
Smiles	O=C1C=CC(=O)N1CCCCCCCCCCCCN1C(=O)C=CC1=O
InChI	InChI=1S/C20H28N2O4/c23-17-11-12-18(24)21(17)15-9-7-5-3-1-2-4-6-8-10-16-22-19(25)13-14-20(22)26/h11-14H,1-10,15-16H2

InChI Key

OEUTXEVXKFXZPB-UHFFFAOYSA-N

Smiles

O=C1C=CC(=O)N1CCCCCCCCCCCCN1C(=O)C=CC1=O

InChI

InChI=1S/C20H28N2O4/c23-17-11-12-18(24)21(17)15-9-7-5-3-1-2-4-6-8-10-16-22-19(25)13-14-20(22)26/h11-14H,1-10,15-16H2

Property Name	Value
Molecular Formula	C20H28N2O4
Molecular Weight	360.2
AlogP	2.74
Hydrogen Bond Acceptor	4.0
Number of Rotational Bond	13.0
Polar Surface Area	74.76
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C20H28N2O4

Molecular Weight

360.2

AlogP

2.74

Hydrogen Bond Acceptor

4.0

Number of Rotational Bond

13.0

Polar Surface Area

74.76

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	27574-80-7
NORMAN SUSDAT
PubChem	119659
ChemSpider	106838.0

Resources

Reference

CAS NUMBER

27574-80-7

NORMAN SUSDAT

PubChem

119659

ChemSpider

106838.0

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'-(DODECANE-1,12-DIYL)BIS-1H-PYRROLE-2,5-DIONE

Structure

Physicochemical Descriptors

Cross References