EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID70180000

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID70180000


InChI Key	QSLBMRULKKYEHX-UHFFFAOYSA-N
Smiles	CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC
InChI	InChI=1S/C37H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)42-33-37(31-38,32-39)34-43-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-34H2,1-2H3

InChI Key

QSLBMRULKKYEHX-UHFFFAOYSA-N

Smiles

CCCCCCCCCCCCCCCC(=O)OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C37H72O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-35(40)42-33-37(31-38,32-39)34-43-36(41)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h38-39H,3-34H2,1-2H3

Property Name	Value
Molecular Formula	C37H72O6
Molecular Weight	612.53
AlogP	10.01
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	34.0
Polar Surface Area	93.06
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C37H72O6

Molecular Weight

612.53

AlogP

10.01

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

34.0

Polar Surface Area

93.06

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	25354-61-4
NORMAN SUSDAT
PubChem	91423
ChemSpider	82553.0

Resources

Reference

CAS NUMBER

25354-61-4

NORMAN SUSDAT

PubChem

91423

ChemSpider

82553.0

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

2,2-BIS(HYDROXYMETHYL)PROPANE-1,3-DIYL DIPALMITATE

Structure

Physicochemical Descriptors

Cross References