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Reference substances

Reference substances

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General information

Inventory

EC number:
221-146-3
EC name:
Diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate
CAS number:
3012-65-5

No inventory information available

Reference substance information

IUPAC name:
diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate
Synonyms
Names:
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, diammonium salt
Identifier:
CAS number
3012-65-5
Identifier:
IUPAC name
Diammonium hydrogen citrate
Identifier:
IUPAC name
diammonium hydrogen citrate
Identifier:
other: SMILES notation
C(CC(=O)[O-])(CC(=O)[O-])(C(O)=O)O.[NH4+].[NH4+]
Identifier:
other: InChl
InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3/p-1
Identifier:
other: SMILES notation
[NH4+].[NH4+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
Diammonium hydrogen 2-hydroxypropane-1,2,3-tricarboxylate

CAS information

CAS number:
3012-65-5

Molecular and structural information

Molecular formula:
C6H8O7.2H3N
Molecular weight:
226.184
SMILES notation:
[NH4+].[NH4+].O=C([O-])CC(O)(CC(O)=O)C([O-])=O
InChl:
InChI=1/C6H8O7.2H3N/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);2*1H3 AuxInfo=1/1/N:2,3,6,7,4,1,10,11,12,13,8,9,5;14;15/E:(1,2)(3,4)(7,8,9,10)(11,12);;/gE:(1,2);;/rA:15nCCCCOCCOOOO-OO-N+N+/rB:s1;s1;s1;s1;s2;s3;s4;d4;d6;s6;d7;s7;;;/rC:.0172,-.4828,0;.1828,.3586,0;.769,-.6586,0;-.7724,-.7517,0;.3034,-1.2793,0;-.5172,.7793,0;1.2069,.0414,0;-1.4966,-.369,0;-.9414,-1.5931,0;-.5172,1.631,0;-1.4414,.7828,0;.8345,.7966,0;2.0069,.0172,0;4.9828,-.0207,0;-4.6172,.7414,0;
Structural formula:
Chemical structure