3-Hydroxycarbofuran

Synonyms: Carbofuran-3-hydroxy, "Carbofuran 3-oh", "BRN 1383873", "3-Hydroxy-carbofuran", "CCRIS 9207", "3-Hydroxy Carbofuran", "Carbofuran, 3-hydroxy", "3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate)", "Carbamic acid, methyl-, 2,3-dihydro-2,2-dimethyl-3-hydroxy-7-benzofuranyl ester", "(3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate", "3,7-Benzofurandiol, 2,3-dihydro-2,2-dimethyl-, 7-(methylcarbamate) (9CI)", "Carbosulfan3-hidroxi", "3-hydrocarbofuran"

Source: 3-Hydroxycarbofuran is a breakdown product of the insecticide carbofuran

Identifiers:

IUPAC Name: (3-hydroxy-2,2-dimethyl-3H-1-benzofuran-7-yl) N-methylcarbamate
CAS Number: 16655-82-6
PubChem ID: 27975
InChiKey: RHSUJRQZTQNSLL-UHFFFAOYSA-N
Canonical SMILES: CC1(C(C2=C(O1)C(=CC=C2)OC(=O)NC)O)C

Structural Properties:

Molecular Formula: C₁₂H₁₅NO₄
Molecular Weight: 237,250

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 4
Number of atoms different from hydrogen: 17

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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