EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	72PZ4TK3EV
EPA CompTox	DTXSID60963324

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

72PZ4TK3EV

EPA CompTox

DTXSID60963324


InChI Key	LWZNQGJGMBRAII-UHFFFAOYSA-N
Smiles	O=C(OCC(C)CCCC)C=C
InChI	InChI=1/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3

InChI Key

LWZNQGJGMBRAII-UHFFFAOYSA-N

Smiles

O=C(OCC(C)CCCC)C=C

InChI

InChI=1/C10H18O2/c1-4-6-7-9(3)8-12-10(11)5-2/h5,9H,2,4,6-8H2,1,3H3

Property Name	Value
Molecular Formula	C10H18O2
Molecular Weight	170.13
AlogP	2.54
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	26.3
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C10H18O2

Molecular Weight

170.13

AlogP

2.54

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

26.3

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	45019-22-5
NORMAN SUSDAT
FDA SRS	72PZ4TK3EV
PubChem	3016431

Resources

Reference

CAS NUMBER

45019-22-5

NORMAN SUSDAT

FDA SRS

72PZ4TK3EV

PubChem

3016431

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-METHYLHEXYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References