EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID40240665

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID40240665


InChI Key	YPSQXMOPHRARAQ-LPKQAODOSA-N
Smiles	CCCCCCCC(=O)O[C@H](CO)[C@H]1OC[C@H](OC(=O)CCCCCCC)[C@H]1OC(=O)CCCCCCC
InChI	InChI=1S/C30H54O8/c1-4-7-10-13-16-19-26(32)36-24(22-31)29-30(38-28(34)21-18-15-12-9-6-3)25(23-35-29)37-27(33)20-17-14-11-8-5-2/h24-25,29-31H,4-23H2,1-3H3/t24-,25+,29-,30-/m1/s1

InChI Key

YPSQXMOPHRARAQ-LPKQAODOSA-N

Smiles

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

InChI

InChI=1S/C30H54O8/c1-4-7-10-13-16-19-26(32)36-24(22-31)29-30(38-28(34)21-18-15-12-9-6-3)25(23-35-29)37-27(33)20-17-14-11-8-5-2/h24-25,29-31H,4-23H2,1-3H3/t24-,25+,29-,30-/m1/s1

Property Name	Value
Molecular Formula	C30H54O8
Molecular Weight	542.38
AlogP	6.19
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	23.0
Polar Surface Area	108.36
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C30H54O8

Molecular Weight

542.38

AlogP

6.19

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

23.0

Polar Surface Area

108.36

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	94131-37-0
NORMAN SUSDAT
PubChem	44152110
ChemSpider	34998761.0

Resources

Reference

CAS NUMBER

94131-37-0

NORMAN SUSDAT

PubChem

44152110

ChemSpider

34998761.0

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, TRIOCTANOATE

Structure

Physicochemical Descriptors

Cross References