EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8YEQ5QMC58
EPA CompTox	DTXSID10203080

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8YEQ5QMC58

EPA CompTox

DTXSID10203080


InChI Key	PUVRRPLSJKDMKH-UHFFFAOYSA-N
Smiles	COC(=NC(C)C)NC(C)C
InChI	InChI=1S/C8H18N2O/c1-6(2)9-8(11-5)10-7(3)4/h6-7H,1-5H3,(H,9,10)

InChI Key

PUVRRPLSJKDMKH-UHFFFAOYSA-N

Smiles

COC(=NC(C)C)NC(C)C

InChI

InChI=1S/C8H18N2O/c1-6(2)9-8(11-5)10-7(3)4/h6-7H,1-5H3,(H,9,10)

Property Name	Value
Molecular Formula	C8H18N2O1
Molecular Weight	158.14
AlogP	1.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	33.62
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H18N2O1

Molecular Weight

158.14

AlogP

1.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

33.62

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	54648-79-2
NORMAN SUSDAT
FDA SRS	8YEQ5QMC58
PubChem	383824
ChemSpider	340092.0

Resources

Reference

CAS NUMBER

54648-79-2

NORMAN SUSDAT

FDA SRS

8YEQ5QMC58

PubChem

383824

ChemSpider

340092.0

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

O-METHYL-N,N'-DIISOPROPYLISOUREA

Structure

Physicochemical Descriptors

Cross References