EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XP67T84RVQ
EPA CompTox	DTXSID70239800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XP67T84RVQ

EPA CompTox

DTXSID70239800


InChI Key	GHPRLFYOUPKDQR-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI	InChI=1S/C34H66O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-34(35)33(2)3/h2,4-32H2,1,3H3

InChI Key

GHPRLFYOUPKDQR-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C

InChI

InChI=1S/C34H66O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-36-34(35)33(2)3/h2,4-32H2,1,3H3

Property Name	Value
Molecular Formula	C34H66O2
Molecular Weight	506.51
AlogP	12.05
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	30.0
Polar Surface Area	26.3
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C34H66O2

Molecular Weight

506.51

AlogP

12.05

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

30.0

Polar Surface Area

26.3

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	93857-97-7
NORMAN SUSDAT
FDA SRS	XP67T84RVQ
PubChem	3022691
ChemSpider	2289130.0

Resources

Reference

CAS NUMBER

93857-97-7

NORMAN SUSDAT

FDA SRS

XP67T84RVQ

PubChem

3022691

ChemSpider

2289130.0

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 METHACRYLATE

Structure

Physicochemical Descriptors

Cross References