Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	147540
Common Name:	Cacodylic acid
Systematic Name:	dimethylarsinic acid
Synonyms:	Dimethylarsenic acid; Dimethylarsinic acid; Hydroxydimethylarsine oxide [PubChem Synonyms]
Exact Mass:	137.9662 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C2H7AsO2
InChIKey:	OGGXGZAMXPVRFZ-UHFFFAOYSA-N
ClassyFire superclass:	Organometallic compounds
ClassyFire class:	Organometalloid compounds
ClassyFire subclass:	Organoarsenic compounds
ClassyFire direct parent:	Pentavalent organic arsenic compounds
NP-MRD NMR spectra:	View NMR spectra
SMILES:	C[As](=O)(C)O
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	2513
CHEBI ID:	48765
HMDB ID:	HMDB0011625
BMRB ID:	bmse000822
Drugbank ID:	DB02994
NP-MRD ID(NMR):	NP0002919
CHEMBL ID:	CHEMBL1231644
EPA CompTox DB:	DTXCID90508
Plant Metabolite Hub(Pmhub):	MS000006659

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y
NPClassifier classification: "NPClassifier: A Deep Neural Network-Based Structural Classification Tool for Natural Products", Kim HW, Wang M, Leber CA, Nothias LF, Reher R, Kang KB, van der Hooft JJJ, Dorrestein PC, Gerwick WH and Cottrell GW. J Nat Prod. 2021 Nov 26;84(11):2795-2807.DOI: 10.1021/acs.jnatprod.1c00399.