EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TGX84RP67B
EPA CompTox	DTXSID30214173

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TGX84RP67B

EPA CompTox

DTXSID30214173


InChI Key	MMXPBYQIASNXFL-UHFFFAOYSA-N
Smiles	CCC(C)(C)c1ccc(OCCOC(=O)C=C)c(c1)C(C)(C)CC
InChI	InChI=1S/C21H32O3/c1-8-19(22)24-14-13-23-18-12-11-16(20(4,5)9-2)15-17(18)21(6,7)10-3/h8,11-12,15H,1,9-10,13-14H2,2-7H3

InChI Key

MMXPBYQIASNXFL-UHFFFAOYSA-N

Smiles

CCC(C)(C)c1ccc(OCCOC(=O)C=C)c(c1)C(C)(C)CC

InChI

InChI=1S/C21H32O3/c1-8-19(22)24-14-13-23-18-12-11-16(20(4,5)9-2)15-17(18)21(6,7)10-3/h8,11-12,15H,1,9-10,13-14H2,2-7H3

Property Name	Value
Molecular Formula	C21H32O3
Molecular Weight	332.24
AlogP	5.17
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	35.53
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H32O3

Molecular Weight

332.24

AlogP

5.17

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

35.53

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	64050-16-4
NORMAN SUSDAT
FDA SRS	TGX84RP67B
PubChem	96408
ChemSpider	87031.0

Resources

Reference

CAS NUMBER

64050-16-4

NORMAN SUSDAT

FDA SRS

TGX84RP67B

PubChem

96408

ChemSpider

87031.0

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...

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Last update: Monday, 3 November 2025

2-(2,4-BIS(1,1-DIMETHYLPROPYL)PHENOXY)ETHYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References