EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98FCV6V76H
EPA CompTox	DTXSID10186425

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98FCV6V76H

EPA CompTox

DTXSID10186425


InChI Key	DHTLVXVGJKYARR-UHFFFAOYSA-N
Smiles	CCCCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCCCCC)COC(=O)CCCCCC
InChI	InChI=1S/C30H54O8/c1-5-9-12-15-19-27(32)36-23-30(22-35-26(31)18-8-4,24-37-28(33)20-16-13-10-6-2)25-38-29(34)21-17-14-11-7-3/h5-25H2,1-4H3

InChI Key

DHTLVXVGJKYARR-UHFFFAOYSA-N

Smiles

CCCCCCC(=O)OCC(COC(=O)CCC)(COC(=O)CCCCCC)COC(=O)CCCCCC

InChI

InChI=1S/C30H54O8/c1-5-9-12-15-19-27(32)36-23-30(22-35-26(31)18-8-4,24-37-28(33)20-16-13-10-6-2)25-38-29(34)21-17-14-11-7-3/h5-25H2,1-4H3

Property Name	Value
Molecular Formula	C30H54O8
Molecular Weight	542.38
AlogP	6.86
Hydrogen Bond Acceptor	8.0
Number of Rotational Bond	25.0
Polar Surface Area	105.2
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H54O8

Molecular Weight

542.38

AlogP

6.86

Hydrogen Bond Acceptor

8.0

Number of Rotational Bond

25.0

Polar Surface Area

105.2

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	32753-14-3
NORMAN SUSDAT
FDA SRS	98FCV6V76H
PubChem	122952
ChemSpider	109594.0

Resources

Reference

CAS NUMBER

32753-14-3

NORMAN SUSDAT

FDA SRS

98FCV6V76H

PubChem

122952

ChemSpider

109594.0

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

2-((1-OXOBUTOXY)METHYL)-2-(((1-OXOHEPTYL)OXY)METHYL)PROPANE-1,3-DIYL BISHEPTANOATE

Structure

Physicochemical Descriptors

Cross References