EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6C655P1XVG
EPA CompTox	DTXSID10217208

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6C655P1XVG

EPA CompTox

DTXSID10217208


InChI Key	RPQUGMLCZLGZTG-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)C(=C)C#N
InChI	InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

InChI Key

RPQUGMLCZLGZTG-UHFFFAOYSA-N

Smiles

CCCCCCCCOC(=O)C(=C)C#N

InChI

InChI=1S/C12H19NO2/c1-3-4-5-6-7-8-9-15-12(14)11(2)10-13/h2-9H2,1H3

Property Name	Value
Molecular Formula	C12H19N1O2
Molecular Weight	209.14
AlogP	2.97
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	8.0
Polar Surface Area	50.09
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H19N1O2

Molecular Weight

209.14

AlogP

2.97

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

8.0

Polar Surface Area

50.09

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	6701-17-3
NORMAN SUSDAT
FDA SRS	6C655P1XVG
PubChem	23167
ChemSpider	21678.0

Resources

Reference

CAS NUMBER

6701-17-3

NORMAN SUSDAT

FDA SRS

6C655P1XVG

PubChem

23167

ChemSpider

21678.0

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

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Structure

Physicochemical Descriptors

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