Summary

IMPPAT Phytochemical identifier: IMPHY016548

Phytochemical name: Butyl cyclohexyl phthalate

Synonymous chemical names:
butyl cyclohexyl phthalate

External chemical identifiers:
CID:6779, ZINC:ZINC000001695991, FDASRS:BI70L704B7, SureChEMBL:SCHEMBL271491, MolPort-006-110-325

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Chemical structure information

SMILES:
CCCCOC(=O)c1ccccc1C(=O)OC1CCCCC1

InChI:
InChI=1S/C18H24O4/c1-2-3-13-21-17(19)15-11-7-8-12-16(15)18(20)22-14-9-5-4-6-10-14/h7-8,11-12,14H,2-6,9-10,13H2,1H3

InChIKey:
BHKLONWXRPJNAE-UHFFFAOYSA-N

DeepSMILES:
CCCCOC=O)cccccc6C=O)OCCCCCC6

Functional groups:
cC(=O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCC1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: -0.045

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Chemical structure download