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Details

Stereochemistry ACHIRAL
Molecular Formula C21H13O4S.Na
Molecular Weight 384.38
Optical Activity NONE
Defined Stereocenters 0 / 0
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of Benzo[a]pyrene-6-methanol, hydrogen sulfate, sodium salt

SMILES

[Na+].[O-]S(=O)(=O)OCC1=C2C=CC3=CC=CC4=C3C2=C(C=C4)C5=CC=CC=C15

InChI

InChIKey=PKUVMANQANSWIU-UHFFFAOYSA-M
InChI=1S/C21H14O4S.Na/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14;/h1-11H,12H2,(H,22,23,24);/q;+1/p-1

HIDE SMILES / InChI

Molecular Formula Na
Molecular Weight 22.9898
Charge 1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Molecular Formula C21H13O4S
Molecular Weight 361.391
Charge -1
Count
Stereochemistry ACHIRAL
Additional Stereochemistry No
Defined Stereocenters 0 / 0
E/Z Centers 0
Optical Activity NONE

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 10:08:26 UTC 2023
Edited
by admin
on Sat Dec 16 10:08:26 UTC 2023
Record UNII
LK3S7A6W3M
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
Benzo[a]pyrene-6-methanol, hydrogen sulfate, sodium salt
Common Name English
Code System Code Type Description
PUBCHEM
23703977
Created by admin on Sat Dec 16 10:08:26 UTC 2023 , Edited by admin on Sat Dec 16 10:08:26 UTC 2023
PRIMARY
CAS
68041-18-9
Created by admin on Sat Dec 16 10:08:26 UTC 2023 , Edited by admin on Sat Dec 16 10:08:26 UTC 2023
PRIMARY
EPA CompTox
DTXSID20218221
Created by admin on Sat Dec 16 10:08:26 UTC 2023 , Edited by admin on Sat Dec 16 10:08:26 UTC 2023
PRIMARY
FDA UNII
LK3S7A6W3M
Created by admin on Sat Dec 16 10:08:26 UTC 2023 , Edited by admin on Sat Dec 16 10:08:26 UTC 2023
PRIMARY