EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J75MK4RJET
EPA CompTox	DTXSID50973639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J75MK4RJET

EPA CompTox

DTXSID50973639


InChI Key	YLMISLCUEUTFJN-AVONVRORSA-N
Smiles	O=C(OC1C(OC(CO)C(O)C1O)OC2(OC(CO)C(O)C2OC(=O)CCCCCCC)CO)CCCCCCC
InChI	InChI=1/C28H50O13/c1-3-5-7-9-11-13-20(32)38-25-24(36)22(34)18(15-29)37-27(25)41-28(17-31)26(23(35)19(16-30)40-28)39-21(33)14-12-10-8-6-4-2/h18-19,22-27,29-31,34-36H,3-17H2,1-2H3

InChI Key

YLMISLCUEUTFJN-AVONVRORSA-N

Smiles

O=C(OC1C(OC(CO)C(O)C1O)OC2(OC(CO)C(O)C2OC(=O)CCCCCCC)CO)CCCCCCC

InChI

InChI=1/C28H50O13/c1-3-5-7-9-11-13-20(32)38-25-24(36)22(34)18(15-29)37-27(25)41-28(17-31)26(23(35)19(16-30)40-28)39-21(33)14-12-10-8-6-4-2/h18-19,22-27,29-31,34-36H,3-17H2,1-2H3

Property Name	Value
Molecular Formula	C28H50O13
Molecular Weight	594.33
AlogP	0.43
Hydrogen Bond Acceptor	13.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	19.0
Polar Surface Area	201.67
Heavy Atoms	41.0

Property Name

Value

Molecular Formula

C28H50O13

Molecular Weight

594.33

AlogP

0.43

Hydrogen Bond Acceptor

13.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

19.0

Polar Surface Area

201.67

Heavy Atoms

41.0

Resources	Reference
CAS NUMBER	58064-47-4
NORMAN SUSDAT
FDA SRS	J75MK4RJET
PubChem	21116980

Resources

Reference

CAS NUMBER

58064-47-4

NORMAN SUSDAT

FDA SRS

J75MK4RJET

PubChem

21116980

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

SUCROSE DIOCTANOATE

Structure

Physicochemical Descriptors

Cross References