EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TX973XBY8N
EPA CompTox	DTXSID40952817

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TX973XBY8N

EPA CompTox

DTXSID40952817


InChI Key	YECBTZNXNRHKJD-UHFFFAOYSA-E
Smiles	[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=O)CC(S[Sb](SC(CC(=O)[O-])C(=O)[O-])SC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]
InChI	InChI=1/3C4H6O4S.6Li.Sb/c35-3(6)1-2(9)4(7)8;;;;;;;/h32,9H,1H2,(H,5,6)(H,7,8);;;;;;;/q;;;6+1;+3/p-9/rC12H15O12S3Sb.6Li/c13-7(14)1-4(10(19)20)25-28(26-5(11(21)22)2-8(15)16)27-6(12(23)24)3-9(17)18;;;;;;/h4-6H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;;;/q;6+1/p-6

InChI Key

YECBTZNXNRHKJD-UHFFFAOYSA-E

Smiles

[Li+].[Li+].[Li+].[Li+].[Li+].[Li+].[O-]C(=O)CC(S[Sb](SC(CC(=O)[O-])C(=O)[O-])SC(CC(=O)[O-])C(=O)[O-])C(=O)[O-]

InChI

InChI=1/3C4H6O4S.6Li.Sb/c3*5-3(6)1-2(9)4(7)8;;;;;;;/h3*2,9H,1H2,(H,5,6)(H,7,8);;;;;;;/q;;;6*+1;+3/p-9/rC12H15O12S3Sb.6Li/c13-7(14)1-4(10(19)20)25-28(26-5(11(21)22)2-8(15)16)27-6(12(23)24)3-9(17)18;;;;;;/h4-6H,1-3H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)(H,23,24);;;;;;/q;6*+1/p-6

Property Name	Value
Molecular Formula	C4H6O4S.2Li.1/3Sb
Molecular Weight	603.93
AlogP	-26.03
Hydrogen Bond Acceptor	15.0
Number of Rotational Bond	15.0
Polar Surface Area	240.78
Heavy Atoms	34.0

Property Name

Value

Molecular Formula

C4H6O4S.2Li.1/3Sb

Molecular Weight

603.93

AlogP

-26.03

Hydrogen Bond Acceptor

15.0

Number of Rotational Bond

15.0

Polar Surface Area

240.78

Heavy Atoms

34.0

Resources	Reference
CAS NUMBER	305-97-5
NORMAN SUSDAT
FDA SRS	TX973XBY8N

Resources

Reference

CAS NUMBER

305-97-5

NORMAN SUSDAT

FDA SRS

TX973XBY8N

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

ANTHIOLIMINE

Structure

Physicochemical Descriptors

Cross References