EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30183259

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30183259


InChI Key	FXHJZKRJFLROBJ-UHFFFAOYSA-N
Smiles	C=CN1CCCC1=O.CCCCOC(=O)C(C)=C
InChI	InChI=1S/C8H14O2.C6H9NO/c1-4-5-6-10-8(9)7(2)3;1-2-7-5-3-4-6(7)8/h2,4-6H2,1,3H3;2H,1,3-5H2

InChI Key

FXHJZKRJFLROBJ-UHFFFAOYSA-N

Smiles

C=CN1CCCC1=O.CCCCOC(=O)C(C)=C

InChI

InChI=1S/C8H14O2.C6H9NO/c1-4-5-6-10-8(9)7(2)3;1-2-7-5-3-4-6(7)8/h2,4-6H2,1,3H3;2H,1,3-5H2

Property Name	Value
Molecular Formula	C14H23NO3
Molecular Weight	253.17
AlogP	2.66
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	5.0
Polar Surface Area	46.61
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H23NO3

Molecular Weight

253.17

AlogP

2.66

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

5.0

Polar Surface Area

46.61

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	29014-50-4
NORMAN SUSDAT
PubChem	168854

Resources

Reference

CAS NUMBER

29014-50-4

NORMAN SUSDAT

PubChem

168854

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

BUTYL METHACRYLATE-VINYLPYRROLIDONE COPOLYMER

Structure

Physicochemical Descriptors

Cross References