Standard Compound Records

Database Entry: cq_00151

2D-Structure

3D-Structure

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Basic Information

Name:Oxalate;Oxalic acid;Ethanedioic acid
Synonyms:Oxalate;Oxalic acid;Ethanedioic acid;144-62-7;216451-38-6;4-02-00-01819 (Beilstein Handbook Reference);63504-28-9;97993-78-7;AI3-26463;Acide oxalique [French];Acido ossalico [Italian];Acidum oxalicum;Aktisal;Aquisal;BRN 0385686;CCRIS 1454;Caswell No. 625;EINECS 205-634-3;EPA Pesticide Chemical Code 009601;HSDB 1100;Kyselina stavelova [Czech];NCI-C55209;NSC 62774;OXALIC ACID;Oxaalzuur [Dutch];Oxalsaeure [German];Oxiric acid;oxalic acid;ethanedioic acid;Ammonium oxalate;Ammonium oxalate monohydrate;Ethane-1,2-dioate;Ethane-1,2-dioic acid;Ethanedioate;Ethanedioic acid dihydrate;Ethanedionate;Ethanedionic acid;HOOCCOOH;Kyselina stavelova;Oxaalzuur;Oxalic acid 2-Hydrate;Oxalic acid anhydrous;Oxalic acid diammonium salt;Oxalic acid dihydrate;Oxalic acid pure;Oxalsaeure;Oxirate;acide oxalique;acido ossalico;ammonium oxalate gr;ammonium oxalate purified;oxalic acid gr;oxalic acid purified
Molecular Weight:90.03488
Formula:C2H2O4
CAS:144-62-7;216451-38-6;63504-28-9;97993-78-7
Isomeric SMILES:C(=O)(C(=O)O)O
Canonical SMILES:C(=O)(C(=O)O)O
InChI:InChI=1/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)
Experimental Water Solubility:220 mg/mL at 25 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:66.1 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):-0.50 [Predicted by ALOGPS]; -0.7 [Predicted by PubChem via XLOGP]; -2.22 [JABER,HM ET AL. (1984)]

Biology and Chemistry related

KEGG Compound ID:C00209
PubChem SID:152106
PubChem CID:971
ChemIDplus:000144627
CHEBI:30623
HMDB:|HMDB02329|
PDB Component ID:|OXD|
MetaCyc ID:|OXALATE|
UM-BBD ID:|c0017|
BMRB ID:|oxalate|

NMR related

MMCD Experimental_NMR: expnmr_00104 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C4847,6,411161.0169.602N_AN_A
2C4748,3,521161.0169.603N_A160.1
3O32753N_AN_AN_AN_A
4O537,163N_AN_AN_AN_A
5O638,233N_AN_AN_AN_A
6O42843N_AN_AN_AN_A
7H115N_AN_A12.556.994N_AN_A
8H216N_AN_A12.556.994N_AN_A

Mass Spectra related

C12N14 Mass data:89.9953085526
C13N14 Mass data:92.0020182282
C12N15 Mass data:89.9953085526
C13N15 Mass data:92.0020182282

Miscellanea

Order_Status:DONE
Organism:atc; atu; bce; bcl; bja; bld; bli; bsu; bur; dmgr; dncr; epta; map; plu; smu; syc; syn; tbr; tcr; bam; bch; bcn; bma; bpm; bps; bte; ko; msm; osa; rpb; sus; syf; hsa; aful2234; agro; anthra; bant260779; bant261594; bcer1396; bcer226900; bcer288681; bfra295405; bjap224911; blic279010; bmel29459; bpse28450; bthe226186; eco; gkau235909; gsul35554; hsp64091; meta; mlot381; msme246196; nmen491; reut264198; rpal258594; rrub269796; selo1140; spne1313; spne170187; spyo160490; spyo295319; sthe264199; sthe299768; stok111955; afm; ani; aor; bay; bml; bmn; bmv; bpd; bpl; bvi; cba; cbf; cbh; cbo
Location:
Isomer:
Salt:
Data Source:kegg;pdb;hmdb;biocyc;um-bbd
Similar Structure:|cq_14790|
Comments: