EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WK95NYV0IS
EPA CompTox	DTXSID1065891

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WK95NYV0IS

EPA CompTox

DTXSID1065891


InChI Key	NYUOVICEZDPRBR-UHFFFAOYSA-N
Smiles	CN(C)CC(C)(C)C=O
InChI	InChI=1S/C7H15NO/c1-7(2,6-9)5-8(3)4/h6H,5H2,1-4H3

InChI Key

NYUOVICEZDPRBR-UHFFFAOYSA-N

Smiles

CN(C)CC(C)(C)C=O

InChI

InChI=1S/C7H15NO/c1-7(2,6-9)5-8(3)4/h6H,5H2,1-4H3

Property Name	Value
Molecular Formula	C7H15N1O1
Molecular Weight	129.12
AlogP	0.77
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	20.31
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C7H15N1O1

Molecular Weight

129.12

AlogP

0.77

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

20.31

Heavy Atoms

9.0

Resources	Reference
CAS NUMBER	15451-14-6
NORMAN SUSDAT
FDA SRS	WK95NYV0IS
PubChem	84921
ChemSpider	76609.0

Resources

Reference

CAS NUMBER

15451-14-6

NORMAN SUSDAT

FDA SRS

WK95NYV0IS

PubChem

84921

ChemSpider

76609.0

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

PROPANAL, 3-(DIMETHYLAMINO)-2,2-DIMETHYL-

Structure

Physicochemical Descriptors

Cross References