methyl isothiocyanate

Identification (Source:EPA,EU)

ID 727
Name methyl isothiocyanate
CAS 556-61-6
IUPAC methyl isothiocyanate
Inchi InChI=1S/C2H3NS/c1-3-2-4/h1H3
CIPAC
EPA Code 068103
Formula C2H3NS
SMILES O=C(Oc1cc(c(c(c1)C)S(=O)C)C)NC
Status Not Approved

Classification

Mode of Action Fumigant with contact action
Pesticide Type Metabolite, Fungicide, Nematicide, Herbicide, Insecticide
Chemical Group Unclassified
Classification unclassified nematicides
unclassified fungicides
unclassified herbicides

Properties (Source:PubChem)

Molecular Weight 73.11
Physical State Colourless crystalline solid
AlogP 1.012
H-Bond Donor 0
H-Bond Acceptor 2
Surface Area 85.69
Polar Surface Area 44.45

Structure



ChemMapper Search Option (Docunmentation of ChemMapper)

3D similarity method

2D similarity method

Compound Database



Bioactivity Database

KEGG (5,928)

PDB (7,072)


Similarity Threshold

Ecotoxicology (Source:PPDB,IPM)

Species Method Study Time Dose Type Value
Algae Acute 72 hour EC50, growth 0.58 mg l-1
Algae Chronic 96 hour NOEC, growth > 0.125 mg l-1
Aquatic invertebrates Chronic 21 day NOEC 0.00625 mg l-1
Aquatic invertebrates Acute 48 hour EC50 0.076 mg l-1
Aquatic plants Acute 7 day EC50, biomass 0.59 mg l-1
Birds Acute LD50 136 mg kg-1
Earthworms Acute 14 day LD50 4.0 mg kg-1
Fish Chronic 21 day NOEC 0.005 mg l-1
Fish Acute 96 hour LC50 0.0531 mg l-1
Mammals Acute oral LD50 147 mg kg-1
Bio-concentration factor CT50 Not available days
Bio-concentration factor BCF 2.6

Related targets

Target Name RScore (About this table)
aldehyde dehydrogenase (protein family or complex) 82(1,1,1,2) Details
cysteine conjugate beta lyase 81(1,1,1,1) Details
CS2 38(0,1,2,3) Details
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