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Methyl isothiocyanate
- Family: Plantae - Capparaceae
- Kingdom: Plantae
- Class: Thiocyanate
| Canonical Smiles | CN=C=S |
|---|---|
| InChI | InChI=1S/C2H3NS/c1-3-2-4/h1H3 |
| InChIKey | LGDSHSYDSCRFAB-UHFFFAOYSA-N |
| Formula | C2H3NS |
| HBA | 2 |
| HBD | 0 |
| MW | 73.12 |
| Rotatable Bonds | 0 |
| TPSA | 12.36 |
| LogP | 0.72 |
| Number Rings | 0 |
| Number Aromatic Rings | 0 |
| Heavy Atom Count | 4 |
| Formal Charge | 0 |
| Fraction CSP3 | 0.5 |
| Exact Mass | 73.0 |
| Number of Lipinski Rule Violations | 0 |
| # | Species | Family | Kingdom | NCBI Taxonomy ID |
|---|---|---|---|---|
| 1 | Gynandropsis gynandra | Capparaceae | Plantae | 190802 |
Showing of synonyms
Methyl isothiocyanate
556-61-6
Isothiocyanatomethane
Methane, isothiocyanato-
Trapex
Methylisothiocyanate
Methyl mustard
MeNCS
Trapexide
Vortex
Morton EP-161E
Methylsenfoel
Vorlex (Nor-Am)
Trapex-40
Isothiocyanic acid, methyl ester
(Methylimino)(thioxo)methane
Methylisothiokyanat
Methylisothiocyanaat
Methyl-isothiocyanat
Biomet 33
Tropex
Caswell No. 573
Isotiocianato di metile
Methylsenfoel [German]
Isothiocyanate de methyle
Methylisothiocyanat
Metile isotiocianato
Vorlex 201 (Nor-Am)
Methylisothiokyanat [Czech]
Methyl thioisocyanate
WN 12
Methane isothiocyanate
Methylisothiocyanaat [Dutch]
Methylisothiocyanat [Denmark]
Methyl-isothiocyanat [German]
Isotiocianato de metilo
Methylimino-sulfanylidenemethane
Metile isotiocianato [Italian]
CH3NCS
HSDB 6396
Methyl isothiocyanate [BSI:ISO]
Methylisothiocyanaat [Netherlands]
UNII-RWE2M5YDW1
Isotiocianato de metilo [Spanish]
Isotiocianato di metile [Italian]
RWE2M5YDW1
Isothiocyanate de methyle [French]
EINECS 209-132-5
Degussa methyl isothiocyanate
UN2477
EPA Pesticide Chemical Code 068103
Isothiocyanate de methyle [ISO-French]
Isothiocyanato-methane
DTXSID2027204
CHEBI:78337
AI3-28257
(methylimino)thioxo-Methane
Methane, (methylimino)thioxo-
DTXCID707204
FEMA NO. 4426
EP-161E
EC 209-132-5
METHYL ISOTHIOCYANATE [MI]
METHYL ISOTHIOCYANATE [ISO]
METHYL ISOTHIOCYANATE [FHFI]
METHYL ISOTHIOCYANATE [HSDB]
UN 2477
Methylsenfoel (German)
Methylisothiokyanat (Czech)
Methylisothiocyanat (Denmark)
Methyl-isothiocyanat (German)
Metile isotiocianato (Italian)
Isotiocianato de metilo (Spanish)
Isotiocianato di metile (Italian)
Methylisothiocyanaat (Netherlands)
Isothiocyanate de methyle (French)
Isothiocyanate de methyle (ISO-French)
Trapex40
Vorlex (NorAm)
Caswell No 573
Morton EP161E
Methane, isothiocyanato
MIT (PESTICIDE)
Methyl isothiocyanic acid
Vorlex 201 (NorAm)
Pesticide Code 068103
METHYL ISOTHIOCYANIDE
USEPA/OPP Pesticide Code: 068103
209-132-5
Inchi=1/c2h3ns/c1-3-2-4/h1h
Lgdshsydscrfab-uhfffaoysa-n
Mitc
Methylimino(sulfanylidene)methane
Methyl isothiocyanate, 97%
Isothiocyanic Acid Methyl Ester
CAS-556-61-6
Imazalil TP2
Methylisothiocynate
Methyl-isothiocyanate
Methyl isothio-cyanate
Isothiocyanatomethane, 9CI
(methylimino)(thioxo)-methane
CHEMBL396000
(Methylimino)(thioxo)methane #
Tox21_201548
Tox21_300912
BBL011120
STK802388
AKOS000119315
NCGC00090735-01
NCGC00090735-02
NCGC00090735-03
NCGC00090735-04
NCGC00090735-05
NCGC00254816-01
NCGC00259097-01
DB-052769
I0189
Methyl isothiocyanate [UN2477] [Poison]
NS00008024
EN300-19011
C18587
P20003
A830741
Q908840
Methyl isothiocyanate, PESTANAL(R), analytical standard
Pubchem:
11167
Cas:
556-61-6
Zinc:
ZINC000008830539
Kegg Ligand:
C18587
Chebi:
78337
Nmrshiftdb2:
10017076
Chembl:
CHEMBL396000
Comptox:
DTXSID2027204
CPRiL:
124132
No scaffolds available.
No bioactivities available.
Absorption
- Caco-2 (logPapp)
- -4.37
- Human Oral Bioavailability 20%
- Bioavailable
- Human Intestinal Absorption
- Absorbed
- Madin-Darby Canine Kidney
- -3.61
- Human Oral Bioavailability 50%
- Bioavailable
- P-Glycoprotein Inhibitor
- Non-Inhibitor
- P-Glycoprotein Substrate
- Non-Substrate
- Skin Permeability
- -3.35
Distribution
- Blood-Brain Barrier (CNS)
- -
- Blood-Brain Barrier
- Penetrable
- Fraction Unbound (Human)
- 0.07
- Plasma Protein Binding
- -8.1
- Steady State Volume of Distribution
- -
Metabolism
- Breast Cancer Resistance Protein
- Non-Inhibitor
- CYP 1A2 Inhibitor
- Non-Inhibitor
- CYP 1A2 Substrate
- Substrate
- CYP 2C19 Inhibitor
- Inhibitor
- CYP 2C19 Substrate
- Non-Substrate
- CYP 2C9 Inhibitor
- Non-Inhibitor
- CYP 2C9 Substrate
- Non-Substrate
- CYP 2D6 Inhibitor
- Inhibitor
- CYP 2D6 Substrate
- Substrate
- CYP 3A4 Inhibitor
- Non-Inhibitor
- CYP 3A4 Substrate
- Non-Substrate
- OATP1B1
- Non-Inhibitor
- OATP1B3
- Non-Inhibitor
Excretion
- Clearance
- 8.46
- Organic Cation Transporter 2
- Non-Inhibitor
- Half-Life of Drug
- -
Toxicity
- AMES Mutagenesis
- Toxic
- Avian
- Safe
- Bee
- Safe
- Bioconcentration Factor
- 0.17
- Biodegradation
- Safe
- Carcinogenesis
- Toxic
- Crustacean
- Toxic
- Liver Injury I (DILI)
- Toxic
- Eye Corrosion
- Toxic
- Eye Irritation
- Toxic
- Maximum Tolerated Dose
- 1.18
- Liver Injury II
- Safe
- hERG Blockers
- Safe
- Daphnia Maga
- 5.13
- Micronucleos
- Safe
- NR-AhR
- Safe
- NR-AR
- Safe
- NR-AR-LBD
- Safe
- NR-Aromatase
- Safe
- NR-ER
- Safe
- NR-ER-LBD
- Safe
- NR-GR
- Safe
- NR-PPAR-gamma
- Safe
- NR-TR
- Safe
- T. Pyriformis
- 3.27
- Rat (Acute)
- 2.91
- Rat (Chronic Oral)
- 1.45
- Fathead Minnow
- 5.98
- Respiratory Disease
- Toxic
- Skin Sensitisation
- Toxic
- SR-ARE
- Safe
- SR-ATAD5
- Safe
- SR-HSE
- Toxic
- SR-MMP
- Safe
- SR-p53
- Safe
General Properties
- Boiling Point
- 114.15
- Hydration Free Energy
- -1.59
- Log(D) at pH=7.4
- 1.25
- Log(P)
- 1.04
- Log S
- -1.22
- Log(Vapor Pressure)
- 0.92
- Melting Point
- 39.34
- pKa Acid
- 10.02
- pKa Basic
- 1.4
No predicted protein targets found for this compound.