U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry RACEMIC
Molecular Formula C14H12O2
Molecular Weight 212.2444
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of BENZOIN, (+/-)-

SMILES

c1ccc(cc1)C(C(=O)c2ccccc2)O

InChI

InChIKey=ISAOCJYIOMOJEB-UHFFFAOYSA-N
InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H

HIDE SMILES / InChI

Molecular Formula C14H12O2
Molecular Weight 212.2444
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 0
Optical Activity ( + / - )

Description
Curator's Comment:: description was created based on several sources, including: https://en.wikipedia.org/wiki/Benzoin

Benzoin is an organic compound with the formula PhCHCPh. It is a hydroxy ketone attached to two phenyl groups. It appears as off-white crystals, with a light camphor-like odor. Benzoin is synthesized from benzaldehyde in the benzoin condensation. It is chiral and it exists as a pair of enantiomers: -benzoin and -benzoin. Benzoin is not a constituent of benzoin resin obtained from the benzoin tree (Styrax) or tincture of benzoin. The main component in these natural products is benzoic acid. Benzoin was first reported in 1832 by Justus von Liebig and Friedrich Woehler during their research on oil of bitter almond, which is benzaldehyde with traces of hydrocyanic acid. The catalytic synthesis by the benzoin condensation was improved by Nikolay Zinin during his time with Liebig.

Approval Year

Conditions

Conditions

ConditionModalityTargetsHighest PhaseProduct
Overview

Overview

CYP3A4CYP2C9CYP2D6hERG

OverviewOther

Other InhibitorOther SubstrateOther Inducer

Drug as perpetrator​

Drug as perpetrator​

TargetModalityActivityMetaboliteClinical evidence
yes
Sourcing

Sourcing

Vendor/AggregatorIDURL

Sample Use Guides

In Vivo Use Guide
Unknown
Route of Administration: Unknown
In Vitro Use Guide
Unknown
Substance Class Chemical
Created
by admin
on Sat Jun 26 10:55:03 UTC 2021
Edited
by admin
on Sat Jun 26 10:55:03 UTC 2021
Record UNII
L7J6A1NE81
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
BENZOIN, (+/-)-
Systematic Name English
BENZOIN, (+/-)
Preferred Name English
BENZOIN [MI]
Common Name English
2-HYDROXY-1,2-DIPHENYLETHANONE
Systematic Name English
(+/-)-2-HYDROXY-1,2-DIPHENYLETHANONE
Systematic Name English
2-HYDROXY-2-PHENYLACETOPHENONE
Systematic Name English
NSC-8082
Code English
FEMA NO. 2132
Code English
Classification Tree Code System Code
CFR 21 CFR 172.515
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
Code System Code Type Description
ECHA (EC/EINECS)
204-331-3
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
PUBCHEM
8400
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
CAS
119-53-9
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
MESH
D001573
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
MERCK INDEX
M2365
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY Merck Index
FDA UNII
L7J6A1NE81
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
WIKIPEDIA
BENZOIN
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
EPA CompTox
119-53-9
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
NCI_THESAURUS
C77026
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
HSDB
384
Created by admin on Sat Jun 26 10:55:03 UTC 2021 , Edited by admin on Sat Jun 26 10:55:03 UTC 2021
PRIMARY
Related Record Type Details
ACTIVE MOIETY