EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID30968265

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID30968265


InChI Key	VENBFVLJOSNUFN-UHFFFAOYSA-N
Smiles	O=C(OCC(CC)CCCC)C1C2C=CC(C1C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C2C(=O)OCC(CC)CCCC
InChI	InChI=1/C44H76O8/c1-9-17-21-31(13-5)27-49-41(45)37-35-25-26-36(38(37)42(46)50-28-32(14-6)22-18-10-2)40(44(48)52-30-34(16-8)24-20-12-4)39(35)43(47)51-29-33(15-7)23-19-11-3/h25-26,31-40H,9-24,27-30H2,1-8H3

InChI Key

VENBFVLJOSNUFN-UHFFFAOYSA-N

Smiles

O=C(OCC(CC)CCCC)C1C2C=CC(C1C(=O)OCC(CC)CCCC)C(C(=O)OCC(CC)CCCC)C2C(=O)OCC(CC)CCCC

InChI

InChI=1/C44H76O8/c1-9-17-21-31(13-5)27-49-41(45)37-35-25-26-36(38(37)42(46)50-28-32(14-6)22-18-10-2)40(44(48)52-30-34(16-8)24-20-12-4)39(35)43(47)51-29-33(15-7)23-19-11-3/h25-26,31-40H,9-24,27-30H2,1-8H3

Property Name	Value
Molecular Formula	C44H76O8
Molecular Weight	732.55
AlogP	10.31
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	28.0
Polar Surface Area	105.2
Heavy Atoms	52.0

Property Name

Value

Molecular Formula

C44H76O8

Molecular Weight

732.55

AlogP

10.31

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

28.0

Polar Surface Area

105.2

Heavy Atoms

52.0

Resources	Reference
CAS NUMBER	53525-50-1
NORMAN SUSDAT
PubChem	103801

Resources

Reference

CAS NUMBER

53525-50-1

NORMAN SUSDAT

PubChem

103801

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

TETRAKIS(2-ETHYLHEXYL) BICYCLO[2.2.2]OCT-7-ENE-2,3,5,6-TETRACARBOXYLATE

Structure

Physicochemical Descriptors

Cross References