EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40239978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40239978


InChI Key	YWSDIOKOZYVZFR-OHTOXZDKSA-N
Smiles	CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC
InChI	InChI=1S/C54H100O9/c1-5-9-13-17-21-25-29-33-37-41-49(55)59-45-47(61-50(56)42-38-34-30-26-22-18-14-10-6-2)53-54(63-52(58)44-40-36-32-28-24-20-16-12-8-4)48(46-60-53)62-51(57)43-39-35-31-27-23-19-15-11-7-3/h47-48,53-54H,5-46H2,1-4H3/t47-,48+,53-,54-/m1/s1

InChI Key

YWSDIOKOZYVZFR-OHTOXZDKSA-N

Smiles

CCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCC)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC)[C@H]1OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C54H100O9/c1-5-9-13-17-21-25-29-33-37-41-49(55)59-45-47(61-50(56)42-38-34-30-26-22-18-14-10-6-2)53-54(63-52(58)44-40-36-32-28-24-20-16-12-8-4)48(46-60-53)62-51(57)43-39-35-31-27-23-19-15-11-7-3/h47-48,53-54H,5-46H2,1-4H3/t47-,48+,53-,54-/m1/s1

Property Name	Value
Molecular Formula	C54H100O9
Molecular Weight	892.74
AlogP	15.35
Hydrogen Bond Acceptor	9.0
Number of Rotational Bond	46.0
Polar Surface Area	114.43
Heavy Atoms	63.0

Property Name

Value

Molecular Formula

C54H100O9

Molecular Weight

892.74

AlogP

15.35

Hydrogen Bond Acceptor

9.0

Number of Rotational Bond

46.0

Polar Surface Area

114.43

Heavy Atoms

63.0

Resources	Reference
CAS NUMBER	93963-93-0
NORMAN SUSDAT
PubChem	44147512
ChemSpider	34998758.0

Resources

Reference

CAS NUMBER

93963-93-0

NORMAN SUSDAT

PubChem

44147512

ChemSpider

34998758.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SORBITAN, TETRADODECANOATE

Structure

Physicochemical Descriptors

Cross References