EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6I19M5GB0G
EPA CompTox	DTXSID70143913

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6I19M5GB0G

EPA CompTox

DTXSID70143913


InChI Key	ACZKMKGNTMOPBD-UHFFFAOYSA-N
Smiles	Cc1cc(O)c(cc1Cc1cc(c(O)c(Cc2cc(c(O)cc2C)S(O)(=O)=O)c1C)S(O)(=O)=O)S(O)(=O)=O
InChI	InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

InChI Key

ACZKMKGNTMOPBD-UHFFFAOYSA-N

Smiles

Cc1cc(O)c(cc1Cc1cc(c(O)c(Cc2cc(c(O)cc2C)S(O)(=O)=O)c1C)S(O)(=O)=O)S(O)(=O)=O

InChI

InChI=1S/C23H24O12S3/c1-11-4-18(24)20(36(27,28)29)8-14(11)6-16-10-22(38(33,34)35)23(26)17(13(16)3)7-15-9-21(37(30,31)32)19(25)5-12(15)2/h4-5,8-10,24-26H,6-7H2,1-3H3,(H,27,28,29)(H,30,31,32)(H,33,34,35)

Property Name	Value
Molecular Formula	C23H24O12S3
Molecular Weight	588.04
AlogP	2.65
Hydrogen Bond Acceptor	9.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	7.0
Polar Surface Area	223.8
Heavy Atoms	38.0

Property Name

Value

Molecular Formula

C23H24O12S3

Molecular Weight

588.04

AlogP

2.65

Hydrogen Bond Acceptor

9.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

7.0

Polar Surface Area

223.8

Heavy Atoms

38.0

Resources	Reference
CAS NUMBER	101418-00-2
NORMAN SUSDAT
FDA SRS	6I19M5GB0G
PubChem	3050404
ChemSpider	2312470.0

Resources

Reference

CAS NUMBER

101418-00-2

NORMAN SUSDAT

FDA SRS

6I19M5GB0G

PubChem

3050404

ChemSpider

2312470.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

POLICRESULEN

Structure

Physicochemical Descriptors

Cross References