EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20239799

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20239799


InChI Key	DOSZZJGMUXDZAK-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C
InChI	InChI=1S/C32H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31(2)3/h2,4-30H2,1,3H3

InChI Key

DOSZZJGMUXDZAK-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C(=C)C

InChI

InChI=1S/C32H62O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-34-32(33)31(2)3/h2,4-30H2,1,3H3

Property Name	Value
Molecular Formula	C32H62O2
Molecular Weight	478.47
AlogP	11.27
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C32H62O2

Molecular Weight

478.47

AlogP

11.27

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	93857-96-6
NORMAN SUSDAT
PubChem	3022690
ChemSpider	2289129.0

Resources

Reference

CAS NUMBER

93857-96-6

NORMAN SUSDAT

PubChem

3022690

ChemSpider

2289129.0

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

OCTACOSYL METHACRYLATE

Structure

Physicochemical Descriptors

Cross References