EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID80240068

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID80240068


InChI Key	XLHKBKPYBHLCTJ-NEWJQEBSSA-N
Smiles	CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC
InChI	InChI=1S/C50H96O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)56-46(43-51)50-49(45(52)44-55-50)57-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52H,3-44H2,1-2H3/t45-,46+,49+,50+/m0/s1

InChI Key

XLHKBKPYBHLCTJ-NEWJQEBSSA-N

Smiles

CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](O)[C@H]1OC(=O)CCCCCCCCCCCCCCCCCCCCC

InChI

InChI=1S/C50H96O7/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-41-47(53)56-46(43-51)50-49(45(52)44-55-50)57-48(54)42-40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h45-46,49-52H,3-44H2,1-2H3/t45-,46+,49+,50+/m0/s1

Property Name	Value
Molecular Formula	C50H96O7
Molecular Weight	808.72
AlogP	14.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	44.0
Polar Surface Area	102.29
Heavy Atoms	57.0

Property Name

Value

Molecular Formula

C50H96O7

Molecular Weight

808.72

AlogP

14.21

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

44.0

Polar Surface Area

102.29

Heavy Atoms

57.0

Resources	Reference
CAS NUMBER	93980-58-6
NORMAN SUSDAT
PubChem	44152016
ChemSpider	52563543.0

Resources

Reference

CAS NUMBER

93980-58-6

NORMAN SUSDAT

PubChem

44152016

ChemSpider

52563543.0

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, DIDOCOSANOATE

Structure

Physicochemical Descriptors

Cross References