(1-chloro-2-thiocyanatoethyl) thiocyanate (CED0308697)

Record Information

Version

1.0

Creation Date

2026-09-01 06:10:55 UTC

Update Date

2026-09-01 06:10:55 UTC

SynCED ID

CED0308697

Secondary Accession Numbers

CHEM354358

Identification

Common Name

(1-chloro-2-thiocyanatoethyl) thiocyanate

Class

Small Molecule

Description

(1-chloro-2-thiocyanatoethyl) thiocyanate is a chemical compound with the formula C4H3ClN2S2. It has an average molecular weight of 178.70 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₄H₃ClN₂S₂

Average Molecular Mass

Not Available

Monoisotopic Mass

177.943 g/mol

CAS Registry Number

24689-89-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

C(C(SC#N)Cl)SC#N

InChI Identifier

InChI=1S/C4H3ClN2S2/c5-4(9-3-7)1-8-2-6/h4H,1H2

InChI Key

SJCSGFWXVSRSQA-UHFFFAOYSA-N

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
100.0 Log mg/kg [60:180]	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	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	PubChem
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	PubChem
CEDs000597	Chemosterilants?Chemosterilants are synthetic chemicals designed to induce sterility in target pest populations, thereby controlling their reproduction and mitigating damage to crops.	Agriculture & land management	PubChem
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	PubChem
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	PubChem
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	PubChem
CEDs000604	Pest Attractants?Pest attractants are synthetic chemicals designed to lure specific pests for monitoring or control purposes.	Agriculture & land management	PubChem
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	PubChem
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	PubChem
CEDs000607	Rodenticides(1)?Rodenticides are synthetic chemicals specifically formulated to control rodent populations, serving as a crucial tool in managing pests that can damage crops and spread diseases.	Agriculture & land management	PubChem
CEDs000608	Rodenticides?Rodenticides are chemical substances specifically designed to control rodent populations by causing death through various mechanisms, including anticoagulation or neurotoxicity.	Agriculture & land management	PubChem
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	PubChem
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	PubChem
CEDs000734	Coating Compositions?Coating compositions, which include paints, sealants, and varnishes, are formulated with a variety of synthetic chemicals such as solvents, resins, pigments, and additives.	Building & Construction	PubChem
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	PubChem
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	PubChem

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	Procathepsin L	P07711	Humans	Predicted (SEA)	Prediction Confidence Score 0.112 Applicability Domain 0.115 Low confidence Statistical Significance 0.9981 Supporting Reference Compounds 167 E-value 7769.9
Click to view 3D structure	Prostaglandin-H2 D-isomerase	O02853	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.111 Applicability Domain 0.111 Low confidence Statistical Significance 0.2477 Supporting Reference Compounds 1 E-value 1928.56
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.121 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 1130 E-value 7783.05
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.11 Applicability Domain 0.121 Low confidence Statistical Significance 0.9997 Supporting Reference Compounds 1498 E-value 7782.9
Click to view 3D structure	Nitric oxide synthase, inducible	P35228	Humans	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.121 Low confidence Statistical Significance 0.9882 Supporting Reference Compounds 47 E-value 7693.06
Click to view 3D structure	S-ribosylhomocysteine lyase	P45578	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.109 Low confidence Statistical Significance 0.0545 Supporting Reference Compounds 1 E-value 424.356
Click to view 3D structure	S-ribosylhomocysteine lyase	Q9Z5X1	Vibrio campbellii	Predicted (SEA)	Prediction Confidence Score 0.109 Applicability Domain 0.109 Low confidence Statistical Significance 0.0545 Supporting Reference Compounds 1 E-value 424.356
Click to view 3D structure	Aspartate-semialdehyde dehydrogenase	O25801	Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)	Predicted (SEA)	Prediction Confidence Score 0.108 Applicability Domain 0.108 Low confidence Statistical Significance 0.046 Supporting Reference Compounds 1 E-value 357.873
Click to view 3D structure	Cathepsin B	P07858	Humans	Predicted (SEA)	Prediction Confidence Score 0.107 Applicability Domain 0.115 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 173 E-value 7774.26
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	Prediction Confidence Score 0.107 Applicability Domain 0.121 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 593 E-value 7781.81
Click to view 3D structure	Cathepsin S	P25774	Humans	Predicted (SEA)	Prediction Confidence Score 0.104 Applicability Domain 0.113 Low confidence Statistical Significance 0.9986 Supporting Reference Compounds 141 E-value 7774.41
Click to view 3D structure	Estrogen receptor beta	Q92731	Humans	Predicted (SEA)	Prediction Confidence Score 0.102 Applicability Domain 0.128 Low confidence Statistical Significance 0.9994 Supporting Reference Compounds 174 E-value 7780.33
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.113 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 1538 E-value 7783.91
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.113 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 451 E-value 7783.75
Click to view 3D structure	Retinal dehydrogenase 2	O93344	Gallus gallus	Predicted (SEA)	Prediction Confidence Score 0.101 Applicability Domain 0.152 Low confidence Statistical Significance 0.0631 Supporting Reference Compounds 2 E-value 491.073
Click to view 3D structure	Dipeptidyl peptidase 1	P53634	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.113 Low confidence Statistical Significance 0.9968 Supporting Reference Compounds 44 E-value 7759.7
Click to view 3D structure	Cathepsin K	P43235	Humans	Predicted (SEA)	Prediction Confidence Score 0.1 Applicability Domain 0.105 Low confidence Statistical Significance 0.9989 Supporting Reference Compounds 129 E-value 7776.28
Click to view 3D structure	Estrogen receptor	P03372	Humans	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.128 Low confidence Statistical Significance 0.9996 Supporting Reference Compounds 201 E-value 7781.81
Click to view 3D structure	Mediator of RNA polymerase II transcription subunit 15	Q6FRS9	Candida glabrata (strain ATCC 2001 / CBS 138 / JCM 3761 / NBRC 0622 /NRRL Y-65) (Yeast) (Torulopsis glabrata)	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.098 Low confidence Statistical Significance 0.5347 Supporting Reference Compounds 1 E-value 4162.6
Click to view 3D structure	S-methylmethionine--homocysteine S-methyltransferase BHMT2	Q9H2M3	Humans	Predicted (SEA)	Prediction Confidence Score 0.098 Applicability Domain 0.098 Low confidence Statistical Significance 0.1222 Supporting Reference Compounds 1 E-value 951.24
Click to view 3D structure	Replicase polyprotein 1ab	P0DTD1	SARS-CoV-2	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.143 Low confidence Statistical Significance 0.9998 Supporting Reference Compounds 215 E-value 7783.37
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.097 Applicability Domain 0.103 Low confidence Statistical Significance 0.9999 Supporting Reference Compounds 506 E-value 7784.14
Click to view 3D structure	Prostaglandin G/H synthase 2	P35354	Humans	Predicted (SEA)	Prediction Confidence Score 0.096 Applicability Domain 0.118 Low confidence Statistical Significance 0.9995 Supporting Reference Compounds 201 E-value 7780.95
Click to view 3D structure	Cathepsin B-like cysteine protease	Q6R7Z5	Trypanosoma brucei	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.13 Low confidence Statistical Significance 0.7133 Supporting Reference Compounds 4 E-value 5553.14
Click to view 3D structure	Betaine--homocysteine S-methyltransferase 1	Q93088	Humans	Predicted (SEA)	Prediction Confidence Score 0.095 Applicability Domain 0.095 Low confidence Statistical Significance 0.092 Supporting Reference Compounds 1 E-value 716.057