Molecule ID: 86290026

IUPAC Name: [(3Z,6Z,9Z)-dodeca-3,6,9-trienyl] sulfate

Description: The molecule is an organosulfate oxoanion that is the conjugate base of (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate. Isolated from Daphnia pulex, it induces morphological changes of phytoplankton Scenedesmus gutwinskii. It has a role as a Daphnia pulex metabolite and a kairomone. It is a conjugate base of a (3Z,6Z,9Z)-dodeca-3,6,9-trien-1-yl hydrogen sulfate.

SMILES: CC/C=C\C/C=C\C/C=C\CCOS(=O)(=O)[O-]

SELFIES: [C][C][/C][=C][\C][/C][=C][\C][/C][=C][\C][C][O][S][=Branch1][C][=O][=Branch1][C][=O][O-1]

InChI: InChI=1S/C12H20O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h3-4,6-7,9-10H,2,5,8,11-12H2,1H3,(H,13,14,15)/p-1/b4-3-,7-6-,10-9-

Molecular Properties:
- Polar Surface Area: 74.8 Ų
- LogP: 2.7