UCSF

ZINC01680402

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 13 No

Popular Name: Tolylene-2,4-diisocyanate Tolylene-2,4-diisocyanate

Find On: PubMed — Wikipedia — Google

CAS Numbers: 29385-43-1 , 584-84-9 , [29385-43-1]

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.97 1.43 -3.09 0 4 0 59 174.159 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 115 - 120 (p=10 torr) Acros Organics
Mp [°C] 12.5 - 13.5 Acros Organics
Melting_Point 19.5-21.5? Alfa-Aesar
Melting_Point 19.5-21.5° Alfa-Aesar
Boiling_Point 251? Alfa-Aesar
Boiling_Point 251° Alfa-Aesar
H phrase H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled Acros Organics
H phrase H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled; H315: Causes skin irritation; H319: Causes serious eye irritation; H330: Fatal if inhaled; H317: May cause an allergic skin reaction; H351: Suspected of causing cancer; H412: Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician Acros Organics
P phrase P310: Immediately call a POISON CENTER or doctor/physician; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P304 + P341: IF INHALED: If breathing is difficult, remove to fresh air and keep at rest in a position comfortable for breathing; P342 + P31 Acros Organics
R phrase R26: Very toxic by inhalation. Acros Organics
R phrase R26: Very toxic by inhalation.; R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect.; R42/43: May cause sensitisation by inhalation and skin contact.; R52/53: Harmful to aquatic organisms, may cause Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray. Acros Organics
S phrase S23: Do not breathe gas/fumes/vapour/spray.; S36/37: Wear suitable protective clothing and gloves.; S45: In case of accident or if you feel unwell, seek medical advice immediately (show the label where possible).; S61: Avoid release to the environment. Re Acros Organics
Hazard T+: Very toxic Acros Organics
UniProt Database Links TLX1_HUMAN ChEBI

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
TRPA1-1-E Transient Receptor Potential Cation Channel Subfamily A Member 1 (cluster #1 Of 6), Eukaryotic Eukaryotes 10000 0.54 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
TRPA1_HUMAN O75762 Transient Receptor Potential Cation Channel Subfamily A Member 1, Human 10000 0.54 Functional ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
TRP channels

Analogs ( Draw Identity 99% 90% 80% 70% )