EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	90CB1R69IL

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

90CB1R69IL


InChI Key	MDECBZJUSDTBAX-ALLLDICGSA-N
Smiles	[Na+].CC(OC(C)=O)C(C)C(=O)OCC12C(O)[C@H]3O[C@@H]1C[C@]4(C)C(=CCC5C6(C)CCC(O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(O)=O)[C@](C)(CO)C6CCC45C)C2CC3(C)C
InChI	InChI=1S/C54H84O23/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67)/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?/m1/s1

InChI Key

MDECBZJUSDTBAX-ALLLDICGSA-N

Smiles

[Na+].CC(OC(C)=O)C(C)C(=O)OCC12C(O)[C@H]3O[C@@H]1C[C@]4(C)C(=CCC5C6(C)CCC(O[C@@H]7O[C@@H]([C@@H](O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7O[C@@H]9OC[C@@H](O)[C@H](O)[C@H]9O)C(O)=O)[C@](C)(CO)C6CCC45C)C2CC3(C)C

InChI

InChI=1S/C54H84O23/c1-22(23(2)71-24(3)57)45(68)70-21-54-26-16-49(4,5)43(42(54)65)73-32(54)17-53(9)25(26)10-11-30-50(6)14-13-31(51(7,20-56)29(50)12-15-52(30,53)8)74-48-40(76-46-36(62)33(59)27(58)19-69-46)38(64)39(41(77-48)44(66)67)75-47-37(63)35(61)34(60)28(18-55)72-47/h10,22-23,26-43,46-48,55-56,58-65H,11-21H2,1-9H3,(H,66,67)/t22?,23?,26?,27-,28-,29?,30?,31?,32-,33+,34-,35+,36-,37-,38+,39+,40-,41+,42?,43-,46+,47-,48-,50?,51-,52?,53-,54?/m1/s1

Property Name	Value
Molecular Formula	C54H84O23
Molecular Weight	1100.54
AlogP	-0.59
Hydrogen Bond Acceptor	22.0
Hydrogen Bond Donor	11.0
Number of Rotational Bond	14.0
Polar Surface Area	356.81
Heavy Atoms	77.0

Property Name

Value

Molecular Formula

C54H84O23

Molecular Weight

1100.54

AlogP

-0.59

Hydrogen Bond Acceptor

22.0

Hydrogen Bond Donor

11.0

Number of Rotational Bond

14.0

Polar Surface Area

356.81

Heavy Atoms

77.0

Resources	Reference
CAS NUMBER	911297-30-8
NORMAN SUSDAT
FDA SRS	90CB1R69IL

Resources

Reference

CAS NUMBER

911297-30-8

NORMAN SUSDAT

FDA SRS

90CB1R69IL

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

ESCIN, MONOSODIUM SALT

Structure

Physicochemical Descriptors

Cross References