EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	P764IU074T
EPA CompTox	DTXSID401318537

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

P764IU074T

EPA CompTox

DTXSID401318537


InChI Key	YCGANVWZEQAZHF-YFAPSIMESA-N
Smiles	COc1ccc(cc1O[S](O)(=O)=O)C2=CC(=O)c3c(O2)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]4O[S](O)(=O)=O)cc3O[S](O)(=O)=O
InChI	InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

InChI Key

YCGANVWZEQAZHF-YFAPSIMESA-N

Smiles

COc1ccc(cc1O[S](O)(=O)=O)C2=CC(=O)c3c(O2)cc(O[C@@H]4O[C@H](CO[C@@H]5O[C@@H](C)[C@H](O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H]5O[S](O)(=O)=O)[C@@H](O[S](O)(=O)=O)[C@H](O[S](O)(=O)=O)[C@H]4O[S](O)(=O)=O)cc3O[S](O)(=O)=O

InChI

InChI=1S/C28H32O39S8/c1-10-21(62-70(36,37)38)23(64-72(42,43)44)25(66-74(48,49)50)27(56-10)55-9-19-22(63-71(39,40)41)24(65-73(45,46)47)26(67-75(51,52)53)28(59-19)57-12-6-17-20(18(7-12)61-69(33,34)35)13(29)8-15(58-17)11-3-4-14(54-2)16(5-11)60-68(30,31)32/h3-8,10,19,21-28H,9H2,1-2H3,(H,30,31,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1

Property Name	Value
Molecular Formula	C28H32O39S8
Molecular Weight	1247.83
AlogP	-3.18
Hydrogen Bond Acceptor	31.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	23.0
Polar Surface Area	585.16
Heavy Atoms	75.0

Property Name

Value

Molecular Formula

C28H32O39S8

Molecular Weight

1247.83

AlogP

-3.18

Hydrogen Bond Acceptor

31.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

23.0

Polar Surface Area

585.16

Heavy Atoms

75.0

Resources	Reference
CAS NUMBER	122312-55-4
NORMAN SUSDAT
FDA SRS	P764IU074T

Resources

Reference

CAS NUMBER

122312-55-4

NORMAN SUSDAT

FDA SRS

P764IU074T

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

DOSMALFATE

Structure

Physicochemical Descriptors

Cross References