EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40987785

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40987785


InChI Key	WIWNPEDDOAMGGM-UHFFFAOYSA-N
Smiles	O=C(OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3

InChI Key

WIWNPEDDOAMGGM-UHFFFAOYSA-N

Smiles

O=C(OCC(CO)(CO)COC(=O)CCCCCCCCCCCCCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1/C49H96O6/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(52)54-45-49(43-50,44-51)46-55-48(53)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h50-51H,3-46H2,1-2H3

Property Name	Value
Molecular Formula	C49H96O6
Molecular Weight	780.72
AlogP	14.69
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	46.0
Polar Surface Area	93.06
Heavy Atoms	55.0

Property Name

Value

Molecular Formula

C49H96O6

Molecular Weight

780.72

AlogP

14.69

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

46.0

Polar Surface Area

93.06

Heavy Atoms

55.0

Resources	Reference
CAS NUMBER	68258-72-0
NORMAN SUSDAT
PubChem	109935

Resources

Reference

CAS NUMBER

68258-72-0

NORMAN SUSDAT

PubChem

109935

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 DIDOCOSANOATE

Structure

Physicochemical Descriptors

Cross References