EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	YY9KM2QD6M
EPA CompTox	DTXSID30240790

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

YY9KM2QD6M

EPA CompTox

DTXSID30240790


InChI Key	JVYCFGPPVMLAAL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChI	InChI=1S/C33H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-33(34)4-2/h4H,2-3,5-32H2,1H3

InChI Key

JVYCFGPPVMLAAL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C33H64O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-35-33(34)4-2/h4H,2-3,5-32H2,1H3

Property Name	Value
Molecular Formula	C33H64O2
Molecular Weight	492.49
AlogP	11.66
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	26.3
Heavy Atoms	35.0

Property Name

Value

Molecular Formula

C33H64O2

Molecular Weight

492.49

AlogP

11.66

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

26.3

Heavy Atoms

35.0

Resources	Reference
CAS NUMBER	94138-82-6
NORMAN SUSDAT
FDA SRS	YY9KM2QD6M
PubChem	3023750
ChemSpider	2289843.0

Resources

Reference

CAS NUMBER

94138-82-6

NORMAN SUSDAT

FDA SRS

YY9KM2QD6M

PubChem

3023750

ChemSpider

2289843.0

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

TRIACONTYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References