EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID20240789

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID20240789


InChI Key	HJZOFAWRMPYCHL-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChI	InChI=1S/C31H60O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-31(32)4-2/h4H,2-3,5-30H2,1H3

InChI Key

HJZOFAWRMPYCHL-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C31H60O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-33-31(32)4-2/h4H,2-3,5-30H2,1H3

Property Name	Value
Molecular Formula	C31H60O2
Molecular Weight	464.46
AlogP	10.88
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	28.0
Polar Surface Area	26.3
Heavy Atoms	33.0

Property Name

Value

Molecular Formula

C31H60O2

Molecular Weight

464.46

AlogP

10.88

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

28.0

Polar Surface Area

26.3

Heavy Atoms

33.0

Resources	Reference
CAS NUMBER	94138-81-5
NORMAN SUSDAT
PubChem	3023749
ChemSpider	2289842.0

Resources

Reference

CAS NUMBER

94138-81-5

NORMAN SUSDAT

PubChem

3023749

ChemSpider

2289842.0

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

OCTACOSYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References