EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70240133

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70240133


InChI Key	XIRCRPNSIVRMQI-UHFFFAOYSA-N
Smiles	C=CC(=O)OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C=C
InChI	InChI=1S/C42H78O12/c1-3-41(43)53-39-21-19-37-51-35-17-15-33-49-31-13-11-29-47-27-9-7-25-45-23-5-6-24-46-26-8-10-28-48-30-12-14-32-50-34-16-18-36-52-38-20-22-40-54-42(44)4-2/h3-4H,1-2,5-40H2

InChI Key

XIRCRPNSIVRMQI-UHFFFAOYSA-N

Smiles

C=CC(=O)OCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOC(=O)C=C

InChI

InChI=1S/C42H78O12/c1-3-41(43)53-39-21-19-37-51-35-17-15-33-49-31-13-11-29-47-27-9-7-25-45-23-5-6-24-46-26-8-10-28-48-30-12-14-32-50-34-16-18-36-52-38-20-22-40-54-42(44)4-2/h3-4H,1-2,5-40H2

Property Name	Value
Molecular Formula	C42H78O12
Molecular Weight	774.55
AlogP	7.6
Hydrogen Bond Acceptor	12.0
Number of Rotational Bond	47.0
Polar Surface Area	126.44
Heavy Atoms	54.0

Property Name

Value

Molecular Formula

C42H78O12

Molecular Weight

774.55

AlogP

7.6

Hydrogen Bond Acceptor

12.0

Number of Rotational Bond

47.0

Polar Surface Area

126.44

Heavy Atoms

54.0

Resources	Reference
CAS NUMBER	93982-39-9
NORMAN SUSDAT
PubChem	44147551
ChemSpider	21166408.0

Resources

Reference

CAS NUMBER

93982-39-9

NORMAN SUSDAT

PubChem

44147551

ChemSpider

21166408.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

5,10,15,20,25,30,35,40-OCTAOXATETRATETRACONTANE-1,44-DIYL DIACRYLATE

Structure

Physicochemical Descriptors

Cross References