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Find a CAS Registry Number Using a Molecular Formula?
TOPIC: You can conduct a substance search online using the molecular formula technique by using the MF= (Molecular Formula) field. A molecular formula is a precise representation of the atoms contained in a molecule. Molecular formula shorthand must be listed in a specific order (Hill Order), with carbon (C) always being first, followed by hydrogen (H) second, and then all other elements listed in alphabetical order. For compounds that do not contain carbon, simply arrange the elements in alphabetical order.
A molecular formula can be searched in the Chapman & Hall Chemical Database (File 303), Derwent Chemistry Resource (File 355), Registry of Toxic Effects of Chemical Substances (RTECS®) (File 336), The Merck Index Online (File 304), and in many pharmaceutical databases.
In this example we want to locate the CAS Registry Number for Tegretol (C15H12N2O), a drug used to treat seizures and nerve pain.
COMMAND SUMMARY
BEGIN 303,304,336
SELECT MF=C15H12N2O
SELECT S1 AND TEGRETOL
TYPE S2/6/1-4
HOW TO...
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1. BEGIN in Files 303, Chapman & Hall Chemical Database, 304, The Merck Index Online and 336, Registry of Toxic Effects of Chemical Substances (RTECS).
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?b303,304,336
SYSTEM:OS - DIALOG OneSearch
File 303:Chapman & Hall Chemical Database 1997/Apr
(c) 1997 Chapman & Hall
File 304:The Merck Index Online 2012S1
A subsid. of Merck&Co,Inc.,USA
File 336:RTECS 2012/Q3
Portions (c) Copyright 2012, U.S. Government. Rights Res
Set Items Description
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2. SELECT the molecular formula using the prefix MF=. Note that the formula is listed in Hill Order with carbon first, hydrogen second and nitrogen and oxygen in alphabetical order.
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? select mf=C15H12N2O
S1 65 MF=C15H12N2O |
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3. Limit the search using the name of the mineral.
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? s s1 and tegretol
65 S1
4 TEGRETOL
S2 4 S1 AND TEGRETOL |
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4. TYPE the records using Format 6 see the CAS Registry Number.
Note: some of the files display the molecular formula in Format 6 as well as the CAS Registry Number and synonyms for the mineral.
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? t s2/6/1-4
2/6/1 (Item 1 from file: 303)
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.
01048812
Unique key: 00088371- -03
Derivative: 5H-Dibenz[b f]azepine\-form\N-Carbamoyl
CAS Registry No: 298-46-4
Data Tags: Derivatives; CAS Registry number; Molecular formula; Use/Importance; Physical State; Melting Point; Hazard/Toxicity Data; Rtecs Reference
2/6/2 (Item 2 from file: 303)
DIALOG(R)File 303: Chapman & Hall Chemical Database
(c) 1997 Chapman & Hall. All rights reserved.
00424211
Unique key: 00088371- -03
Derivative: 5H-Dibenz[b f]azepine\-form\N-Carbamoyl
CAS Registry No: 298-46-4
Data Tags: Derivatives; CAS Registry number; Molecular formula; Use/Importance; Physical State; Melting Point; Rtecs Reference; Hazard/Toxicity Data
2/6/3 (Item 1 from file: 304)
DIALOG(R)File 304: The Merck Index Online
A subsid. of Merck&Co,Inc.,USA. All rights reserved.
01781 Monograph Name: Carbamazepine
CAS REGISTRY NUMBER: 298-46-4
MOLECULAR FORMULA: C15H12N2O
2/6/4 (Item 1 from file: 336)
DIALOG(R)File 336: RTECS
Portions (c) Copyright 2012, U.S. Government. Rights Res. All rights reserved.
5733897 RTECS Number: HN8225000
Substance Name: 5H-Dibenz(b,f)azepine-5-carboxamide
CAS Registry Number: 298-46-4; 105234-21-7; 121947-25-9; 121985-71-5 Molecular Formula: C15H12N2O Molecular Weight: 0236.29 Beilstein Registry Number: 1246090
Synonyms: 5-Carbamoyl-5H-dibenz(b,f)azepine ; 5-Carbamoyl-5H-dibenzo(b,f)azepine ; 5-Carbamyl-5H-dibenzo(b,f)azepine ; Amizepin ; Biston ; CBZ ; Carbamazepen ; Carbamazepine ; Carbazepine ; Finlepsin ; G 32883 ; Geigy 32883 ; Karbamazepin ; Neurotol ; Stazepine ; Tegretal ; Tegretol ; Telesmin ; Timonil
Compound Class: Drug; Mutagen; Reproductive Effector; Human Data
Wiswesser Line Notation: T C676 BNJ BVZ
Record Date: 201110
DATA PRESENT: Mutation Effects; Reproductive Effects; Human Reproductive Effects; Toxicity Effects; Human Toxicity Effects; Other Multiple Dose Effects; Reviews; NIOSH Criteria Documents; NTP, NIOSH, EPA Status |
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