EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10239980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10239980


InChI Key	NVIBSPDSEWSWGY-RWWAATTFSA-N
Smiles	CCCCCCC(O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC(O)CCCCCC)[C@H]1OC(=O)CCCCCCCCCCC(O)CCCCCC
InChI	InChI=1S/C60H114O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h51-55,59-64H,4-50H2,1-3H3/t51-,52+,53-,54-,55+,59-,60-/m1/s1

InChI Key

NVIBSPDSEWSWGY-RWWAATTFSA-N

Smiles

CCCCCCC(O)CCCCCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCCCCCC(O)CCCCCC)[C@H]1OC(=O)CCCCCCCCCCC(O)CCCCCC

InChI

InChI=1S/C60H114O11/c1-4-7-10-31-40-51(62)43-34-25-19-13-16-22-28-37-46-56(65)69-54(49-61)59-60(71-58(67)48-39-30-24-18-15-21-27-36-45-53(64)42-33-12-9-6-3)55(50-68-59)70-57(66)47-38-29-23-17-14-20-26-35-44-52(63)41-32-11-8-5-2/h51-55,59-64H,4-50H2,1-3H3/t51-,52+,53-,54-,55+,59-,60-/m1/s1

Property Name	Value
Molecular Formula	C60H114O11
Molecular Weight	1010.84
AlogP	14.81
Hydrogen Bond Acceptor	11.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	53.0
Polar Surface Area	169.05
Heavy Atoms	71.0

Property Name

Value

Molecular Formula

C60H114O11

Molecular Weight

1010.84

AlogP

14.81

Hydrogen Bond Acceptor

11.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

53.0

Polar Surface Area

169.05

Heavy Atoms

71.0

Resources	Reference
CAS NUMBER	93963-95-2
NORMAN SUSDAT
PubChem	44147611
ChemSpider	34998754.0

Resources

Reference

CAS NUMBER

93963-95-2

NORMAN SUSDAT

PubChem

44147611

ChemSpider

34998754.0

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, TRIS(12-HYDROXYOCTADECANOATE)

Structure

Physicochemical Descriptors

Cross References