UCSF

ZINC04482687

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Substance Information

In ZINC since Heavy atoms Benign functionality
December 4th, 2005 13 No

Popular Name: Caffeic Acid Caffeic Acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 331-39-5 , 501-16-6

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) 0.94 1.28 -49.21 2 4 -1 81 179.151 2 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 194 - 198 Acros Organics
UniProt Database Links 4CL1_ARATH; 4CL3_ARATH; 4CL4_ARATH; 5MAT1_SALSN; 5MAT2_SALSN; ANMT_RUTGR; CGT_FRAAN; CHOMT_MEDSA; COMT1_AMMMJ; COMT1_CAPAN; COMT1_CAPCH; COMT1_CATRO; COMT1_CLABR; COMT1_COFCA; COMT1_EUCGL; COMT1_EUCGU; COMT1_MAIZE; COMT1_MEDSA; COMT1_OCIBA; COMT1_POPKI; C ChEBI
H phrase H351: Suspected of causing cancer Acros Organics
H phrase H351: Suspected of causing cancer; H315: Causes skin irritation; H335: May cause respiratory irritation; H319: Causes serious eye irritation; H361: Suspected of damaging fertility or the unborn child Acros Organics
P phrase P281: Use personal protective equipment as required Acros Organics
P phrase P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P304 + P340: IF INHALED: Remove to fresh air Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin.; R40: Limited evidence of a carcinogenic effect.; R63: Possible risk of harm to the unborn child. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
Patent Database Links US2003199566; US2008171004 ChEBI
Hazard XN: Harmful Acros Organics

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