EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	B952ZGW1IL

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

B952ZGW1IL


InChI Key	HFWHTGSLDKKCMD-UHFFFAOYSA-N
Smiles	CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC
InChI	InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3

InChI Key

HFWHTGSLDKKCMD-UHFFFAOYSA-N

Smiles

CCCCCCCC(=O)OCC(CC)(COC(=O)CCCCCCC)COC(=O)CCCCCCC

InChI

InChI=1S/C30H56O6/c1-5-9-12-15-18-21-27(31)34-24-30(8-4,25-35-28(32)22-19-16-13-10-6-2)26-36-29(33)23-20-17-14-11-7-3/h5-26H2,1-4H3

Property Name	Value
Molecular Formula	C30H56O6
Molecular Weight	512.41
AlogP	8.09
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	25.0
Polar Surface Area	78.9
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C30H56O6

Molecular Weight

512.41

AlogP

8.09

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

25.0

Polar Surface Area

78.9

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	4826-87-3
NORMAN SUSDAT
FDA SRS	B952ZGW1IL
PubChem	78541
ChemSpider	70902.0

Resources

Reference

CAS NUMBER

4826-87-3

NORMAN SUSDAT

FDA SRS

B952ZGW1IL

PubChem

78541

ChemSpider

70902.0

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

TRIMETHYLOLPROPANE TRIETHYLHEXANOATE

Structure

Physicochemical Descriptors

Cross References