EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	MST4R32S32
EPA CompTox	DTXSID90163355

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

MST4R32S32

EPA CompTox

DTXSID90163355


InChI Key	MTQTYGHVBJMNPG-UHFFFAOYSA-N
Smiles	O=C(NN1CCCCC1)NN1CCCCC1
InChI	InChI=1S/C11H22N4O/c16-11(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H2,(H2,12,13,16)

InChI Key

MTQTYGHVBJMNPG-UHFFFAOYSA-N

Smiles

O=C(NN1CCCCC1)NN1CCCCC1

InChI

InChI=1S/C11H22N4O/c16-11(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h1-10H2,(H2,12,13,16)

Property Name	Value
Molecular Formula	C11H22N4O1
Molecular Weight	226.18
AlogP	1.29
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	51.1
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C11H22N4O1

Molecular Weight

226.18

AlogP

1.29

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

51.1

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	14631-68-6
NORMAN SUSDAT
FDA SRS	MST4R32S32
PubChem	84566
ChemSpider	76288.0

Resources

Reference

CAS NUMBER

14631-68-6

NORMAN SUSDAT

FDA SRS

MST4R32S32

PubChem

84566

ChemSpider

76288.0

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

1,3-DIPIPERIDINOUREA

Structure

Physicochemical Descriptors

Cross References