EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	KD99M9Y9AR
EPA CompTox	DTXSID80179263

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

KD99M9Y9AR

EPA CompTox

DTXSID80179263


InChI Key	REPPSPNSOPYUCD-UHFFFAOYSA-N
Smiles	CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1C(=O)OCCCC)C(=O)OCCCC
InChI	InChI=1S/C26H38O8/c1-5-9-13-31-23(27)19-17-21(25(29)33-15-11-7-3)22(26(30)34-16-12-8-4)18-20(19)24(28)32-14-10-6-2/h17-18H,5-16H2,1-4H3

InChI Key

REPPSPNSOPYUCD-UHFFFAOYSA-N

Smiles

CCCCOC(=O)c1cc(C(=O)OCCCC)c(cc1C(=O)OCCCC)C(=O)OCCCC

InChI

InChI=1S/C26H38O8/c1-5-9-13-31-23(27)19-17-21(25(29)33-15-11-7-3)22(26(30)34-16-12-8-4)18-20(19)24(28)32-14-10-6-2/h17-18H,5-16H2,1-4H3

Property Name	Value
Molecular Formula	C26H38O8
Molecular Weight	478.26
AlogP	5.51
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	16.0
Polar Surface Area	105.2
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C26H38O8

Molecular Weight

478.26

AlogP

5.51

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

16.0

Polar Surface Area

105.2

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	2451-79-8
NORMAN SUSDAT
FDA SRS	KD99M9Y9AR
PubChem	75560
ChemSpider	68085.0

Resources

Reference

CAS NUMBER

2451-79-8

NORMAN SUSDAT

FDA SRS

KD99M9Y9AR

PubChem

75560

ChemSpider

68085.0

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

TETRABUTYL BENZENE-1,2,4,5-TETRACARBOXYLATE

Structure

Physicochemical Descriptors

Cross References