EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XA87P8P4EQ
EPA CompTox	DTXSID10240793

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XA87P8P4EQ

EPA CompTox

DTXSID10240793


InChI Key	IHKUWVHBYSSFMD-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C
InChI	InChI=1S/C37H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-37(38)4-2/h4H,2-3,5-36H2,1H3

InChI Key

IHKUWVHBYSSFMD-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=C

InChI

InChI=1S/C37H72O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-39-37(38)4-2/h4H,2-3,5-36H2,1H3

Property Name	Value
Molecular Formula	C37H72O2
Molecular Weight	548.55
AlogP	13.22
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	26.3
Heavy Atoms	39.0

Property Name

Value

Molecular Formula

C37H72O2

Molecular Weight

548.55

AlogP

13.22

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

26.3

Heavy Atoms

39.0

Resources	Reference
CAS NUMBER	94138-85-9
NORMAN SUSDAT
FDA SRS	XA87P8P4EQ
PubChem	3023753
ChemSpider	2289846.0

Resources

Reference

CAS NUMBER

94138-85-9

NORMAN SUSDAT

FDA SRS

XA87P8P4EQ

PubChem

3023753

ChemSpider

2289846.0

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

TETRATRIACONTYL ACRYLATE

Structure

Physicochemical Descriptors

Cross References