Isotretinoin
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
Molecular Identity
Isotretinoin
(2Z,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenoic acid
PubChem CID: 5282379
Isotretinoin can cause developmental toxicity according to an independent committee of scientific and health experts.
2D Structure
Properties
C20H28O2
Molecular Formula
300.40
Molecular Weight
g/mol
300.2089
Exact Mass
Da
6.3
XLogP
Above Lipinski threshold
37.3
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
2
H-Bond Acceptors
567
Complexity
SMILES
Canonical SMILES
SMILES: CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)CIsomeric SMILES
SMILES: CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C\C(=O)O)/C)/CSynonyms(20)
Isotretinoin13-cis-Retinoic acid4759-48-2Accutane13-cis-Vitamin A acidNeovitamin A acidClaravisRoaccutane13-cis retinoic acidAmnesteemIsotrexSotretIsotretinoineRoaccutanTeriosal
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to Isotretinoin
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