EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID30950943

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID30950943


InChI Key	HTLWOXWXUHOLEJ-UHFFFAOYSA-N
Smiles	C=CN1CCCC1=O.CCCCCCCCCCCCCCCCCCC=C
InChI	InChI=1S/C20H40.C6H9NO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-7-5-3-4-6(7)8/h3H,1,4-20H2,2H3;2H,1,3-5H2

InChI Key

HTLWOXWXUHOLEJ-UHFFFAOYSA-N

Smiles

C=CN1CCCC1=O.CCCCCCCCCCCCCCCCCCC=C

InChI

InChI=1S/C20H40.C6H9NO/c1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-2-7-5-3-4-6(7)8/h3H,1,4-20H2,2H3;2H,1,3-5H2

Property Name	Value
Molecular Formula	C26H49NO
Molecular Weight	391.38
AlogP	8.58
Hydrogen Bond Acceptor	1.0
Number of Rotational Bond	18.0
Polar Surface Area	20.31
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C26H49NO

Molecular Weight

391.38

AlogP

8.58

Hydrogen Bond Acceptor

1.0

Number of Rotational Bond

18.0

Polar Surface Area

20.31

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	28211-18-9
NORMAN SUSDAT
PubChem	168773

Resources

Reference

CAS NUMBER

28211-18-9

NORMAN SUSDAT

PubChem

168773

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

2-PYRROLIDINONE, 1-ETHENYL-, POLYMER WITH 1-EICOSENE

Structure

Physicochemical Descriptors

Cross References