EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240701

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240701


InChI Key	NQSOSHMQQKIGLG-UHFFFAOYSA-N
Smiles	O=C1CN(CCCCCCCCN2CC(=O)NC2=O)C(=O)N1
InChI	InChI=1S/C14H22N4O4/c19-11-9-17(13(21)15-11)7-5-3-1-2-4-6-8-18-10-12(20)16-14(18)22/h1-10H2,(H,15,19,21)(H,16,20,22)

InChI Key

NQSOSHMQQKIGLG-UHFFFAOYSA-N

Smiles

O=C1CN(CCCCCCCCN2CC(=O)NC2=O)C(=O)N1

InChI

InChI=1S/C14H22N4O4/c19-11-9-17(13(21)15-11)7-5-3-1-2-4-6-8-18-10-12(20)16-14(18)22/h1-10H2,(H,15,19,21)(H,16,20,22)

Property Name	Value
Molecular Formula	C14H22N4O4
Molecular Weight	310.16
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	9.0
Polar Surface Area	105.8
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C14H22N4O4

Molecular Weight

310.16

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

9.0

Polar Surface Area

105.8

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	94134-13-1
NORMAN SUSDAT
PubChem	20530808
ChemSpider	15140383.0

Resources

Reference

CAS NUMBER

94134-13-1

NORMAN SUSDAT

PubChem

20530808

ChemSpider

15140383.0

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

1,1'-(OCTANE-1,8-DIYL)BISIMIDAZOLIDINE-2,4-DIONE

Structure

Physicochemical Descriptors

Cross References