THEOBROMINE SODIUM ACETATE ANHYDROUS

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NCATS

Details

Stereochemistry	ACHIRAL
Molecular Formula	C7H7N4O2.C2H3O2.2Na
Molecular Weight	284.1796
Optical Activity	NONE
Defined Stereocenters	0 / 0
E/Z Centers	0
Charge	0

SHOW SMILES / InChI

Structure of THEOBROMINE SODIUM ACETATE ANHYDROUS

Structure Search

SMILES

[Na+].[Na+].CC([O-])=O.CN1C=NC2=C1C(=O)[N-]C(=O)N2C

InChI

InChIKey=BQWXDQUPYCHWGB-UHFFFAOYSA-L

InChI=1S/C7H8N4O2.C2H4O2.2Na/c1-10-3-8-5-4(10)6(12)9-7(13)11(5)2;1-2(3)4;;/h3H,1-2H3,(H,9,12,13);1H3,(H,3,4);;/q;;2*+1/p-2

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	C7H8N4O2
Molecular Weight	180.164
Charge	0
Count

Stereochemistry	ACHIRAL
Additional Stereochemistry	No
Defined Stereocenters	0 / 0
E/Z Centers	0
Optical Activity	NONE

Molecular Formula	C2H3O2
Molecular Weight	59.044
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 00:24:28 UTC 2023` Edited by `admin` on `Sat Dec 16 00:24:28 UTC 2023`
Record UNII	7HEP1FYU21
Record Status	`Validated (UNII)`
Record Version

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Name

Type

Language

THEOBROMINE SODIUM ACETATE ANHYDROUS

Common Name

English

THEOBROMINE SODIUM ACETATE [MI]

Common Name

English

THEOBROMIN SODIUM ACETATE

Systematic Name

English

BENZOIC ACID, 2-HYDROXY-, CALCIUM SALT, COMPD. WITH 3,7-DIHYDRO-3,7-DIMETHYL-1H-PURINE-2,6-DIONE (1:1:1)

Systematic Name

English

THEOBROMINE, MONOACETATE, DISODIUM SALT

Common Name

English

EQUIMOLAR MIXTURE OF SODIUM THEOBROMINE AND SODIUM ACETATE

Common Name

English

Code System Code Type Description

ECHA (EC/EINECS)

302-922-1

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

SMS_ID

100000181408

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

CAS

94135-53-2

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

ALTERNATIVE

MERCK INDEX

m10703

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

Merck Index

PUBCHEM

76971450

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

FDA UNII

7HEP1FYU21

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

EPA CompTox

DTXSID70240759

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

CAS

8002-88-8

Created by admin on Sat Dec 16 00:24:28 UTC 2023 , Edited by admin on Sat Dec 16 00:24:28 UTC 2023

PRIMARY

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THEOBROMINE SODIUM ACETATE

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