UCSF

ZINC01558385

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
December 1st, 2005 8 No

Popular Name: Calcium sorbate Calcium sorbate

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CAS Numbers: 110-44-1 , 22500-92-1 , 24634-61-5 , 5309-56-8 , 590-00-1 , 7492-55-9 , 7757-81-5 , [110-44-1] , [7492-55-9]

Other Names:

"Sorbic acid, 99%"

(2-butenylidene) acetic acid; 2,4-Hexadiensaeure; 2,4-SA; 2,4-hexadienoic acid; 2-propenylacrylic acid; SA; Sorbinsaeure; crotylidene acetic acid

(2-butenylidene)-Acetic acid;(2-Butenylidene)acetic acid;(2E,4E)-2,4-Hexadienoic acid;(2E,4E)-hexa-2,4-dienoic acid;(E,E)-1,3-Pentadiene-1-carboxylic acid;(E,E)-2,4-Hexadienoic acid;(E,E)-2,4-hexadienoic acid;(e,e)-Sorbic acid;(e,e)-sorbic acid;1,3-Pentad

(2-Butenylidene)acetic acid; (2E,4E)-2,4-Hexadienoic acid; (E,E)-1,3-pentadiene-1-carboxylic acid; (E,E)-2,4-hexadienoic acid; (E,E)-SA; (E,E)-Sorbic acid; 1,3-Pentadiene-1-carboxylic acid; 2-Propenylacrylic acid; 2, 4-Hexadienoic acid potassium salt; 2,4

(2-butenylidene)acetic acid; (E,E)-2,4-hexadienoic acid; 1,3-pentadiene-1-carboxylic acid; 110-44-1; 2,4-hexadienoic acid; 2-propenylacrylic acid; CPD-3624; alpha-trans-gamma-trans-Sorbic acid; crotylidene acetic acid; hexa-2,4-dienoic acid; hexadienoic a

(2E,4E)-2,4-Hexadienoic acid

(2E,4E)-hexa-2,4-dienoic acid

110-44-1; D05892; Sorbic acid (NF)

2,4-hexadienoic acid

2,4-Hexadienoic acid, (E,E)-, potassium salt; 2,4-Hexadienoic acid, potassium salt, (2E,4E)-; 2,4-Hexadienoic acid, potassium salt, (E,E)-; AI3-26043; CCRIS 1894; E 202; EINECS 246-376-1; LS-2488; POTASSIUM SORBATE; Potassium (E,E)-2,4-hexadienoate; Potas

2,4-Hexadienoic acid, 99%

2,4-Hexadienoic acid, zinc salt, (E,E)-; LS-145677; Sorbate of zinc; Sorbic acid, zinc salt; Zinc sorate

2,4-HexadienoicAcid

24634-61-5; D02411; Potassium sorbate (NF)

2E,4E-hexadienoic acid

C6:2n-2,4

Calcium (2E,4E)-hexa-2,4-dienoate

CALCIUMSORBATE

Hexa-2,4-dienoic acid

LS-190279

MFCD00002703

MFCD00016546

MFCD00043805

MFCD00058995

NA

Potassium (E,E)-2,4-hexadienoate; Potassium (E,E)-sorbate; potassium trans,trans-2,4-hexadienoate; potassium trans,trans-sorbate

Potassium sorbate

Potassium Sorbate (NF); Sorbic Acid (NF)

Potassium Sorbate [for Biochemical Research]

Potassium sorbate, 99%

Potassiumsorbate

SodiuMSorbate

Sorbic acid

Sorbic Acid (NF); Potassium Sorbate (NF)

Sorbic acid potassium salt

Sorbic Acid [110-44-1]; (2,4-Hexadienoic acid)

Sorbic acid, 99%

SORBIC ACID; [110-44-1]

trans,trans-2,4-Hexadienoic acid potassium salt

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

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) 0.97 4.89 -47.96 0 2 -1 40 111.12 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 132 - 135 Acros Organics
MP 132-135 °C(lit.) Indofine
Melting_Point 132-135? Alfa-Aesar
Melting_Point 132-135° Alfa-Aesar
MP 134 TCI
Boiling_Point 228? dec. Alfa-Aesar
Boiling_Point 228° dec. Alfa-Aesar
Mp [°C] 270 Acros Organics
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Purity 95+% Matrix Scientific
Melting_Point >300? Alfa-Aesar
Melting_Point >300° Alfa-Aesar
UniProt Database Links CGT_FRAAN; DBF2_YEAST; PAD1_YEAST ChEBI
Patent Database Links EP0962459; EP1266654; EP1582212; EP1652535; EP1661982; EP1688149; EP1745791; EP1759702; EP1764100; EP1764134; EP1782794; EP1787637; EP1798234; EP1803441; EP1867318; EP1889609; EP1891926; EP1911454; EP1913936; EP1930003; EP1935424; EP1935427; EP1941859; EP ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation Acros Organics
H phrase H335: May cause respiratory irritation Acros Organics
Warnings IRRITANT Matrix Scientific
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray Acros Organics
P phrase P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302+ P352: IF ON SKIN: Wash with plenty of soap and water; P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P362: Take off contaminated clothing and wash before reuse; P305 + P351 + P338: IF IN EYES: Rinse cautiously with Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/38: Irritating to eyes and skin. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US5063747 IBM Patent Data
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
Z50594-8-O Mus Musculus (cluster #8 Of 9), Other Other 210 1.17 Functional ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
Z50594 Z50594 Mus Musculus 210 1.17 Functional ≤ 10μM

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