EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
EPA CompTox	DTXSID30239846

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

EPA CompTox

DTXSID30239846


InChI Key	XUVWBUVJZZNSGE-UHFFFAOYSA-N
Smiles	Cl.CCCCCCCCCCCCc1ccc(CN(CCOC(=O)C(=C)C)C(C)(C)C)cc1
InChI	InChI=1S/C29H49NO2/c1-7-8-9-10-11-12-13-14-15-16-17-26-18-20-27(21-19-26)24-30(29(4,5)6)22-23-32-28(31)25(2)3/h18-21H,2,7-17,22-24H2,1,3-6H3

InChI Key

XUVWBUVJZZNSGE-UHFFFAOYSA-N

Smiles

Cl.CCCCCCCCCCCCc1ccc(CN(CCOC(=O)C(=C)C)C(C)(C)C)cc1

InChI

InChI=1S/C29H49NO2/c1-7-8-9-10-11-12-13-14-15-16-17-26-18-20-27(21-19-26)24-30(29(4,5)6)22-23-32-28(31)25(2)3/h18-21H,2,7-17,22-24H2,1,3-6H3

Property Name	Value
Molecular Formula	C29H49N1O2
Molecular Weight	443.38
AlogP	7.87
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	17.0
Polar Surface Area	29.54
Heavy Atoms	32.0

Property Name

Value

Molecular Formula

C29H49N1O2

Molecular Weight

443.38

AlogP

7.87

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

17.0

Polar Surface Area

29.54

Heavy Atoms

32.0

Resources	Reference
CAS NUMBER	93892-97-8
NORMAN SUSDAT
PubChem	92039824
ChemSpider	2289206.0

Resources

Reference

CAS NUMBER

93892-97-8

NORMAN SUSDAT

PubChem

92039824

ChemSpider

2289206.0

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-((1,1-DIMETHYLETHYL)((4-DODECYLPHENYL)METHYL)AMINO)ETHYL METHACRYLATE HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References