4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid (CED0304995)

Record Information

Version

1.0

Creation Date

2026-08-31 22:36:34 UTC

Update Date

2026-08-31 22:36:34 UTC

SynCED ID

CED0304995

Secondary Accession Numbers

CHEM350610

Identification

Common Name

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid

Class

Small Molecule

Description

4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid has the chemical formula C38H48ClN2O6S2+. With an average molecular weight of 728.40 g/mol, 4-[2-[2-[2-chloro-3-[2-[3,3-dimethyl-1-(4-sulfobutyl)indol-1-ium-2-yl]ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₃₈H₄₈ClN₂O₆S₂+

Average Molecular Mass

Not Available

Monoisotopic Mass

727.264 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CC1(C2=CC=CC=C2[N+](=C1C=CC3=C(C(=CC=C4C(C5=CC=CC=C5N4CCCCS(=O)(=O)O)(C)C)CCC3)Cl)CCCCS(=O)(=O)O)C

InChI Identifier

InChI=1S/C38H47ClN2O6S2/c1-37(2)30-16-5-7-18-32(30)40(24-9-11-26-48(42,43)44)34(37)22-20-28-14-13-15-29(36(28)39)21-23-35-38(3,4)31-17-6-8-19-33(31)41(35)25-10-12-27-49(45,46)47/h5-8,16-23H,9-15,24-27H2,1-4H3,(H-,42,43,44,45,46,47)/p+1

InChI Key

HDEMJFRQENFOCB-UHFFFAOYSA-O

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
2807.0 Log mg/kg [1600:5000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000617	Lip Care Products?Lip care products, including lipsticks, balms, and glosses, often contain a variety of synthetic chemicals such as parabens, phthalates, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Folate receptor beta	Q05685	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.516 Applicability Domain 0.516 Statistical Significance 2.00e-05 Supporting Reference Compounds 1 E-value 0.155698
Click to view 3D structure	Mast cell carboxypeptidase A	P21961	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.268 Applicability Domain 0.268 Low confidence Statistical Significance 8.00e-05 Supporting Reference Compounds 1 E-value 0.622794
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.393 Statistical Significance 0.0445 Supporting Reference Compounds 226 E-value 346.74
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.393 Statistical Significance 0.0445 Supporting Reference Compounds 227 E-value 346.818
Click to view 3D structure	Solute carrier family 22 member 7	Q5RLM2	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.247 Applicability Domain 0.404 Statistical Significance 9.00e-05 Supporting Reference Compounds 2 E-value 0.700643
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.23 Applicability Domain 0.404 Statistical Significance 0.0418 Supporting Reference Compounds 104 E-value 325.488
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.217 Applicability Domain 0.393 Statistical Significance 0.4052 Supporting Reference Compounds 425 E-value 3154.29
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	Prediction Confidence Score 0.211 Applicability Domain 0.23 Low confidence Statistical Significance 0.4784 Supporting Reference Compounds 528 E-value 3724.0
Click to view 3D structure	5-hydroxytryptamine receptor 1A	P19327	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.23 Low confidence Statistical Significance 0.5465 Supporting Reference Compounds 541 E-value 4254.15
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P14842	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.23 Low confidence Statistical Significance 0.5167 Supporting Reference Compounds 380 E-value 4022.7
Click to view 3D structure	Histamine H1 receptor	P31390	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.216 Low confidence Statistical Significance 0.1568 Supporting Reference Compounds 63 E-value 1221.06
Click to view 3D structure	Prostaglandin E2 receptor EP3 subtype	P43115	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.223 Low confidence Statistical Significance 0.2874 Supporting Reference Compounds 102 E-value 2237.31
Click to view 3D structure	Sphingosine 1-phosphate receptor 2	O95136	Humans	Predicted (SEA)	Prediction Confidence Score 0.203 Applicability Domain 0.393 Statistical Significance 0.2525 Supporting Reference Compounds 79 E-value 1965.69
Click to view 3D structure	Histamine H2 receptor	P25021	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.285 Low confidence Statistical Significance 0.5218 Supporting Reference Compounds 256 E-value 4062.33
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.216 Low confidence Statistical Significance 0.8096 Supporting Reference Compounds 955 E-value 6302.91
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.216 Low confidence Statistical Significance 0.7193 Supporting Reference Compounds 593 E-value 5599.85
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.216 Low confidence Statistical Significance 0.815 Supporting Reference Compounds 1103 E-value 6345.1
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.216 Low confidence Statistical Significance 0.6878 Supporting Reference Compounds 451 E-value 5354.62
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.216 Low confidence Statistical Significance 0.7907 Supporting Reference Compounds 861 E-value 6155.69
Click to view 3D structure	Luciferin 4-monooxygenase	P08659	Photinus pyralis	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.287 Low confidence Statistical Significance 0.3673 Supporting Reference Compounds 114 E-value 2859.4
Click to view 3D structure	Histamine H1 receptor	P35367	Humans	Predicted (SEA)	Prediction Confidence Score 0.198 Applicability Domain 0.216 Low confidence Statistical Significance 0.7466 Supporting Reference Compounds 507 E-value 5812.61
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.216 Low confidence Statistical Significance 0.3473 Supporting Reference Compounds 203 E-value 2703.47
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.216 Low confidence Statistical Significance 0.5103 Supporting Reference Compounds 297 E-value 3972.72
Click to view 3D structure	5-hydroxytryptamine receptor 7	P32305	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.197 Applicability Domain 0.23 Low confidence Statistical Significance 0.2939 Supporting Reference Compounds 115 E-value 2287.68
Click to view 3D structure	5-hydroxytryptamine receptor 7	P34969	Humans	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.204 Low confidence Statistical Significance 0.7523 Supporting Reference Compounds 565 E-value 5856.36