EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90196466

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90196466


InChI Key	XGCXMZWJYZLXQE-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI	InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-28(29)27(2)3/h2,4-26H2,1,3H3

InChI Key

XGCXMZWJYZLXQE-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C

InChI

InChI=1S/C28H54O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-30-28(29)27(2)3/h2,4-26H2,1,3H3

Property Name	Value
Molecular Formula	C28H54O2
Molecular Weight	422.41
AlogP	9.71
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	24.0
Polar Surface Area	26.3
Heavy Atoms	30.0

Property Name

Value

Molecular Formula

C28H54O2

Molecular Weight

422.41

AlogP

9.71

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

24.0

Polar Surface Area

26.3

Heavy Atoms

30.0

Resources	Reference
CAS NUMBER	45302-49-6
NORMAN SUSDAT
PubChem	3016448
ChemSpider	2284394.0

Resources

Reference

CAS NUMBER

45302-49-6

NORMAN SUSDAT

PubChem

3016448

ChemSpider

2284394.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

TETRACOSYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References