UCSF

ZINC00162727

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 12 No

Popular Name: 2,3,7,7a-Tetrahydro-7a-Methyl-1H-indene-1,5(6H)-dione 2,3,7,7a-Tetrahydro-7a-Methyl-1H…

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CAS Numbers: 17553-86-5 , 17553-89-8 , 19576-08-0 , [17553-86-5] , [19576-08-0]

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) 0.53 5.01 -7.6 0 2 0 34 164.204 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 55 - 64 Acros Organics
MP 71 TCI
PUBCHEM_PATENT_ID EP1031552A1; US3975440; US3975442; US4102929; US4105696; US4108898; US4110380; US4189447 IBM Patent Data
H phrase H302: Harmful if swallowed Acros Organics
H phrase H302: Harmful if swallowed; H315: Causes skin irritation; H319: Causes serious eye irritation; H335: May cause respiratory irritation; H317: May cause an allergic skin reaction Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
R phrase R22: Harmful if swallowed.; R36/37/38: Irritating to eyes, respiratory system and skin.; R43: May cause sensitisation by skin contact. Acros Organics
Hazard XN: Harmful Acros Organics

Activity (Go SEA)

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