EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W2S5C71Y3G
EPA CompTox	DTXSID9045895

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W2S5C71Y3G

EPA CompTox

DTXSID9045895


InChI Key	RDHDUYAKDYQPEW-HWLWSTNVSA-M
Smiles	CCC(C1OC(CC)(CC1C)C2CCC(O)(CC)C(C)O2)C(=O)C(C)C(O)C(C)CCc3ccc(C)c(O)c3C(=O)O[Na]
InChI	InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1

InChI Key

RDHDUYAKDYQPEW-HWLWSTNVSA-M

Smiles

CCC(C1OC(CC)(CC1C)C2CCC(O)(CC)C(C)O2)C(=O)C(C)C(O)C(C)CCc3ccc(C)c(O)c3C(=O)O[Na]

InChI

InChI=1S/C34H54O8.Na/c1-9-25(31-21(6)18-34(11-3,42-31)26-16-17-33(40,10-2)23(8)41-26)30(37)22(7)28(35)19(4)12-14-24-15-13-20(5)29(36)27(24)32(38)39;/h13,15,19,21-23,25-26,28,31,35-36,40H,9-12,14,16-18H2,1-8H3,(H,38,39);/q;+1/p-1/t19-,21+,22+,23+,25+,26-,28+,31+,33-,34+;/m1./s1

Property Name	Value
Molecular Formula	C34H53NaO8
Molecular Weight	612.36
AlogP	2.21
Hydrogen Bond Acceptor	7.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	13.0
Polar Surface Area	136.35
Heavy Atoms	43.0

Property Name

Value

Molecular Formula

C34H53NaO8

Molecular Weight

612.36

AlogP

2.21

Hydrogen Bond Acceptor

7.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

13.0

Polar Surface Area

136.35

Heavy Atoms

43.0

Resources	Reference
CAS NUMBER	25999-20-6
NORMAN SUSDAT
FDA SRS	W2S5C71Y3G

Resources

Reference

CAS NUMBER

25999-20-6

NORMAN SUSDAT

FDA SRS

W2S5C71Y3G

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

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Structure

Physicochemical Descriptors

Cross References