Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	51594
Common Name:	Bis(4-chlorophenyl)acetic acid
Systematic Name:	2,2-bis(4-chlorophenyl)acetic acid
Synonyms:	2,2-Bis(4-chlorophenyl)acetic acid; 2,2-Bis(p-chlorophenyl)acetic acid; Bis(p-chlorophenyl)acetic acid; Bis(p-chlorphenyl)essigsaeure; Di(p-chlorophenyl)acetic acid; Dichlorodiphenylacetic acid; bis(4-chlorophenyl)acetic acid; p,p'-DDA; p,p'-Dichlorodiphenylacetic acid [PubChem Synonyms]
Exact Mass:	280.0058 (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:	C14H10Cl2O2
InChIKey:	YIOCIFXUGBYCJR-UHFFFAOYSA-N
ClassyFire superclass:	Benzenoids
ClassyFire class:	Benzene and substituted derivatives
ClassyFire subclass:	Diphenylmethanes
ClassyFire direct parent:	Diphenylmethanes
SMILES:	c1cc(ccc1C(c1ccc(cc1)Cl)C(=O)O)Cl
Studies:	Available studies(via PubChem CID)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	6730
CHEBI ID:	28139
HMDB ID:	HMDB0249252
EPA CompTox DB:	DTXCID1020699
Plant Metabolite Hub(Pmhub):	MS000019270

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.