UCSF

ZINC00331745

Substance Information

In ZINC since Heavy atoms Benign functionality
July 23rd, 2004 14 Yes

CAS Number: 230-46-6

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) 2.20 5.39 -9.13 0 2 0 26 180.21 0

Vendor Notes

Note Type Comments Provided By
Mp [°C] 77 - 78 Acros Organics
Melting_Point 77-81? Alfa-Aesar
Melting_Point 77-81° Alfa-Aesar
UniProt Database Links AK1C1_HUMAN; AK1C2_HUMAN ChEBI
Patent Database Links EP0985662; EP1072576; EP1341403; EP1380556; EP1441010; EP1759713; EP1798222; GB2283095; US2002102612; US2007249014; WO2005000804; WO2005003126; WO2005016343; WO2005121159; WO2006004138; WO2006050496; WO2006056443; WO2006087752; WO2006120133; WO2008112280 ChEBI
H phrase H302: Harmful if swallowed Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
R phrase R22: Harmful if swallowed. Acros Organics
Hazard XN: Harmful Acros Organics

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