estradiol disulfate (Q27077227)

Estradiol 3,17-disulfate (English)

3 October 2016

chemical formula

C₁₈H₂₄O₈S₂

1 reference

Estradiol 3,17-disulfate (English)

3 October 2016

canonical SMILES

CC12CCC3C(C1CCC2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

1 reference

Estradiol 3,17-disulfate (English)

3 October 2016

isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)O)CCC4=C3C=CC(=C4)OS(=O)(=O)O

1 reference

Estradiol 3,17-disulfate (English)

InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

3 October 2016

Identifiers

InChI

1 reference

Estradiol 3,17-disulfate (English)

3 October 2016

1 reference

Estradiol 3,17-disulfate (English)

3 October 2016

1 reference

https://commonchemistry.cas.org/detail?cas_rn=3233-70-3

8 April 2021

1 reference

(17beta)-Estra-1,3,5(10)-triene-3,17-diyl bis(hydrogen sulfate) (English)

3 October 2016

2 references

Estradiol 3,17-disulfate (English)

3 October 2016

ChEBI ID

184771

mapping relation type

exact match

2 references

stated in

ChEBI release 2022-06-13

International Chemical Identifier

InChI

InChI=1S/C18H24O8S2/c1-18-9-8-14-13-5-3-12(25-27(19,20)21)10-11(13)2-4-15(14)16(18)6-7-17(18)26-28(22,23)24/h3,5,10,14-17H,2,4,6-9H2,1H3,(H,19,20,21)(H,22,23,24)/t14-,15-,16+,17+,18+/m1/s1

1 reference

ESTRADIOL DISULFATE (English)

3 October 2016

2 references

inferred from InChIKey

Mapping file of InChIStrings, InChIKeys and DTXSIDs for the EPA CompTox Dashboard

1 reference

1 reference

DSSTOX compound identifier

DTXCID60108556

0 references

Guide to Pharmacology Ligand ID

8802

1 reference

stated in

IUPHAR/BPS Guide to PHARMACOLOGY

Guide to Pharmacology Ligand ID

8802

estradiol disulfate (English)

Human Metabolome Database ID

3 October 2016

HMDB0041620

2 references

based on heuristic

inferred from InChIKey

UNII

SF3WLQ8DVX

1 reference