EcoDrugPlus


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

Keyword(s):

Human Metabolites

Molecule Category

Free-form


InChI Key	XYBGJUIUCFENGS-UHFFFAOYSA-N
Smiles	CC(=O)OCC1OC(C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1
InChI	InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3

InChI Key

XYBGJUIUCFENGS-UHFFFAOYSA-N

Smiles

CC(=O)OCC1OC(C(OC(C)=O)C(OC(C)=O)C1OC(C)=O)c1ccc(C)c(Cc2ccc(s2)-c2ccc(F)cc2)c1

InChI

InChI=1S/C32H33FO9S/c1-17-6-7-23(14-24(17)15-26-12-13-28(43-26)22-8-10-25(33)11-9-22)29-31(40-20(4)36)32(41-21(5)37)30(39-19(3)35)27(42-29)16-38-18(2)34/h6-14,27,29-32H,15-16H2,1-5H3

Property Name	Value
Molecular Formula	C32H33F1O9S1
Molecular Weight	612.18
AlogP	5.25
Hydrogen Bond Acceptor	10.0
Number of Rotational Bond	9.0
Polar Surface Area	114.43
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C32H33F1O9S1

Molecular Weight

612.18

AlogP

5.25

Hydrogen Bond Acceptor

10.0

Number of Rotational Bond

9.0

Polar Surface Area

114.43

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	866607-35-4
NORMAN SUSDAT
PubChem	74434474
ChemSpider	57487111.0

Resources

Reference

CAS NUMBER

866607-35-4

NORMAN SUSDAT

PubChem

74434474

ChemSpider

57487111.0

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...

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Last update: Monday, 3 November 2025

(1S)-2,3,4,6-TETRA-O-ACETYL-1,5-ANHYDRO-1-(3-{[5-(4-FLUOROPHENYL)THIOPHEN-2-YL]METHYL}-4-METHYLPHENYL)-D-GLUCITOL

Structure

Physicochemical Descriptors

Cross References