EcoDrugPlus


Keyword(s):	Human Metabolites ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID801020960

Keyword(s):

Human Metabolites ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID801020960


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	BSDBCYHGMPHOAL-UHFFFAOYSA-N
Smiles	CC(C)(C)C(=O)OCC1OC(Br)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C
InChI	InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3

InChI Key

BSDBCYHGMPHOAL-UHFFFAOYSA-N

Smiles

CC(C)(C)C(=O)OCC1OC(Br)C(OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C

InChI

InChI=1S/C26H43BrO9/c1-23(2,3)19(28)32-13-14-15(34-20(29)24(4,5)6)16(35-21(30)25(7,8)9)17(18(27)33-14)36-22(31)26(10,11)12/h14-18H,13H2,1-12H3

Property Name	Value
Molecular Formula	C26H43Br1O9
Molecular Weight	578.21
AlogP	4.57
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	5.0
Polar Surface Area	114.43
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	36.0

Property Name

Value

Molecular Formula

C26H43Br1O9

Molecular Weight

578.21

AlogP

4.57

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

5.0

Polar Surface Area

114.43

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

36.0

Resources	Reference
CAS NUMBER	81058-27-7
NORMAN SUSDAT
PubChem	14583857
ChemSpider	9061628.0

Resources

Reference

CAS NUMBER

81058-27-7

NORMAN SUSDAT

PubChem

14583857

ChemSpider

9061628.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Α-D-GLUCOPYRANOSYL BROMIDE, 2,3,4,6-TETRAKIS(2,2-DIMETHYLPROPANOATE)

Structure

Physicochemical Descriptors

Cross References

Α-​D-​GLUCOPYRANOSYL BROMIDE, 2,​3,​4,​6-​TETRAKIS(2,​2-​DIMETHYLPROPANOATE)

Structure

Physicochemical Descriptors

Cross References

Α-D-GLUCOPYRANOSYL BROMIDE, 2,3,4,6-TETRAKIS(2,2-DIMETHYLPROPANOATE)