EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	BFP9YW77EA
EPA CompTox	DTXSID80987269

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

BFP9YW77EA

EPA CompTox

DTXSID80987269


InChI Key	ALRPDSUGJFZMFG-UHFFFAOYSA-N
Smiles	O=C(OCC(C)CCCCC)C(=C)C
InChI	InChI=1/C12H22O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3

InChI Key

ALRPDSUGJFZMFG-UHFFFAOYSA-N

Smiles

O=C(OCC(C)CCCCC)C(=C)C

InChI

InChI=1/C12H22O2/c1-5-6-7-8-11(4)9-14-12(13)10(2)3/h11H,2,5-9H2,1,3-4H3

Property Name	Value
Molecular Formula	C12H22O2
Molecular Weight	198.16
AlogP	3.32
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	26.3
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H22O2

Molecular Weight

198.16

AlogP

3.32

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

26.3

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	67905-45-7
NORMAN SUSDAT
FDA SRS	BFP9YW77EA
PubChem	3017808

Resources

Reference

CAS NUMBER

67905-45-7

NORMAN SUSDAT

FDA SRS

BFP9YW77EA

PubChem

3017808

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-METHYLHEPTYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References