EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Salt-form
UNII	57LSQ377IE
EPA CompTox	DTXSID30203764

Keyword(s):

Human Metabolites

Molecule Category

Salt-form

UNII

57LSQ377IE

EPA CompTox

DTXSID30203764


InChI Key	YIDLJQVKFQDISS-DSGKQNAUSA-L
Smiles	[Na+].[Na+].COc1c(O)ccc(c1)[C@H]1Oc2c(O[C@@H]1COC(=O)CCC(=O)[O-])ccc(c2)[C@H]1Oc2c(c(O)cc(O)c2)C(=O)[C@@H]1OC(=O)CCC(=O)[O-]
InChI	InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31+,32-,33+/m1/s1

InChI Key

YIDLJQVKFQDISS-DSGKQNAUSA-L

Smiles

[Na+].[Na+].COc1c(O)ccc(c1)[C@H]1Oc2c(O[C@@H]1COC(=O)CCC(=O)[O-])ccc(c2)[C@H]1Oc2c(c(O)cc(O)c2)C(=O)[C@@H]1OC(=O)CCC(=O)[O-]

InChI

InChI=1S/C33H30O16/c1-44-21-10-15(2-4-18(21)35)31-24(14-45-27(41)8-6-25(37)38)46-20-5-3-16(11-22(20)47-31)32-33(49-28(42)9-7-26(39)40)30(43)29-19(36)12-17(34)13-23(29)48-32/h2-5,10-13,24,31-36H,6-9,14H2,1H3,(H,37,38)(H,39,40)/t24-,31+,32-,33+/m1/s1

Property Name	Value
Molecular Formula	C33H30O16
Molecular Weight	682.15
AlogP	3.19
Hydrogen Bond Acceptor	14.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	12.0
Polar Surface Area	241.88
Heavy Atoms	49.0

Property Name

Value

Molecular Formula

C33H30O16

Molecular Weight

682.15

AlogP

3.19

Hydrogen Bond Acceptor

14.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

12.0

Polar Surface Area

241.88

Heavy Atoms

49.0

Resources	Reference
CAS NUMBER	55254-34-7
NORMAN SUSDAT
FDA SRS	57LSQ377IE
PubChem	101869939
ChemSpider	132832.0

Resources

Reference

CAS NUMBER

55254-34-7

NORMAN SUSDAT

FDA SRS

57LSQ377IE

PubChem

101869939

ChemSpider

132832.0

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

SILYBIN SODIUM HEMISUCCINATE

Structure

Physicochemical Descriptors

Cross References