Details of the Drug Inactive Ingredient (DIG)

General Information of DIG (ID: E0Z6QA)
DIG Name
Benzaldehyde
Synonyms    Click to Show/Hide the Synonyms of This DIG
benzaldehyde; 100-52-7; Benzoic aldehyde; Phenylmethanal; Benzenecarbonal; Benzenecarboxaldehyde; Artificial almond oil; Benzenemethylal; Benzaldehyde FFC; Benzene carbaldehyde; Oil Of bitter almond; Benzene carboxaldehyde; Almond artificial essential oil; benzanoaldehyde; Benzylaldehyde; Benzoyl hydride; Caswell No. 076; Synthetic oil of bitter almond; Artificial essential oil of almond; NCI-C56133; benzaldehyd; Benzadehyde; Benzyaldehyde; FEMA No. 2127; Phenylformaldehyde; NSC 7917; Artificial bitter almond oil; UNII-TA269SD04T; Benzaldehyde [NF]; Ethereal oil of bitter almonds; Benzoic acid aldehyde; CHEMBL15972; TA269SD04T; CHEBI:17169; Benzaldehyde-d1; Phenylmethanal benzenecarboxaldehyde; Benzaldehyde (NF); MFCD00003299; NCGC00091819-01; NCGC00091819-02; DSSTox_CID_134; Benzaldehyde-formyl-13C; DSSTox_RID_79432; DSSTox_GSID_39241; Benzaldehyde (natural); Benzaldhyde; BDBM50139371; Bitter almond oil, synthetic; 10383-90-1; CAS-100-52-7; CCRIS 2376; HSDB 388; EINECS 202-860-4; UN1990; EPA Pesticide Chemical Code 008601; benzaidehyde; benzaldehvde; benzaldehye; benzaldeyde; Bitter almond; phenyl-methanone; AI3-09931; Benzene methylal; Aromatic aldehyde; Benzoylwasserstoff; (phenyl)methanone; Benzaldehyde,(S); PhCHO; Benzaldehyde Natural; Natural Benzaldehyde; 2vj1; Benzaldehyde-[13C6]; WLN: VHR; SCHEMBL573; bitter almond oil synthetic; EC 202-860-4; ACMC-1C91Y; ghl.PD_Mitscher_leg0.170; Benzaldehyde, AR, >=99%; Benzaldehyde, LR, >=99%; BIDD:ER0249; DTXSID8039241; BDBM60953; Benzaldehyde, analytical standard; Artifical essential oil of almond; NSC7917; Ald3-H_000012; ZINC895145; Benzaldehyde, >=98%, FG, FCC; NSC-7917; Ald3.1-H_000160; Ald3.1-H_000479; Ald3.1-H_000798; Tox21_113069; Tox21_113244; Tox21_200634; ANW-14310; MFCD00801585; s5574; STL194067; Benzaldehyde, for synthesis, 95.0%; AKOS000119172; BENZ(ALDEHYDE-D)-CARBONYL-13C; Benzaldehyde [UN1990] [Class 9]; CCG-266041; LS41490; MCULE-7744113682; NA 1989; Benzaldehyde, purum, >=98.0% (GC); Benzaldehyde, ReagentPlus(R), >=99%; NCGC00091819-03; NCGC00258188-01; PS-11959; Benzaldehyde, natural, >=98%, FCC, FG; NATURAL RSTD CASSIA OIL DIST FLAVOR; DB-023673; B2379; Benzaldehyde, SAJ special grade, >=98.0%; FT-0622622; FT-0622626; Benzaldehyde, Vetec(TM) reagent grade, 98%; 5044-EP2269979A1; 5044-EP2269990A1; 5044-EP2272491A1; 5044-EP2272827A1; 5044-EP2275404A1; 5044-EP2275411A2; 5044-EP2275412A1; 5044-EP2277858A1; 5044-EP2277865A1; 5044-EP2277878A1; 5044-EP2281818A1; 5044-EP2284157A1; 5044-EP2286915A2; 5044-EP2287152A2; 5044-EP2287159A1; 5044-EP2289868A1; 5044-EP2292593A2; 5044-EP2295402A2; 5044-EP2295410A1; 5044-EP2295441A2; 5044-EP2298767A1; 5044-EP2298776A1; 5044-EP2301534A1; 5044-EP2301536A1; 5044-EP2301538A1; 5044-EP2305625A1; 5044-EP2305629A1; 5044-EP2305662A1; 5044-EP2305679A1; 5044-EP2305687A1; 5044-EP2305769A2; 5044-EP2305808A1; 5044-EP2308562A2; 5044-EP2311451A1; 5044-EP2311455A1; 5044-EP2311806A2; 5044-EP2311840A1; 5044-EP2314295A1; 5044-EP2314586A1; 5044-EP2314587A1; 5044-EP2314593A1; 5044-EP2316450A1; 5044-EP2316832A1; 5044-EP2316833A1; 5044-EP2371831A1; 5044-EP2374454A1; 5044-EP2374783A1; 5044-EP2377841A1; 5044-EP2380871A1; Benzaldehyde 1000 microg/mL in Dichloromethane; Benzaldehyde on polystyrene, 0.8-1.5 mmol/g; Benzaldehyde, puriss. p.a., >=99.0% (GC); C00193; C00261; D02314; 53585-EP2305651A1; 53585-EP2308854A1; 125826-EP2287158A1; 125826-EP2295422A2; A800226; Q372524; SR-01000944375; Benzaldehyde, purified by redistillation, >=99.5%; SR-01000944375-1; F1294-0144; Benzaldehyde, European Pharmacopoeia (EP) Reference Standard; Benzaldehyde, United States Pharmacopeia (USP) Reference Standard; Benzaldehyde, Pharmaceutical Secondary Standard; Certified Reference Material; 55279-75-9
DIG Function
Antimicrobial preservative
PubChem CID
240
Formula
C7H6O
Canonical SMILES
C1=CC=C(C=C1)C=O
InChI
1S/C7H6O/c8-6-7-4-2-1-3-5-7/h1-6H
InChIKey
HUMNYLRZRPPJDN-UHFFFAOYSA-N
   Click to Show/Hide the Molecular Data (Structure/Property) of This DIG
Structure
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3D MOL 2D MOL
Physicochemical Properties Molecular Weight 106.12 Topological Polar Surface Area 17.1
XlogP 1.5 Complexity 72.5
Heavy Atom Count 8 Rotatable Bond Count 1
Hydrogen Bond Donor Count 0 Hydrogen Bond Acceptor Count 1
Full List of Biological Targets of DIG (DBTs) Regulated by This DIG
      Oxidoreductase (ORase)
            DBT Name: Coumarin 7-hydroxylase (CYP2A6) Click to Show/Hide
               Detailed Information DBT Info click to show the detail info of this DBT
               Experiment for Assessing the Biological Activity of the Studied DIG on This DBT
                    Biological Activity IC50 = 3920 nM (tested by experiment) [1]
                    Tested Species Homo sapiens (Human)
                    UniProt ID CP2A6_HUMAN
References
1 Quantitative structure-activity relationship analysis of inhibitors of the nicotine metabolizing CYP2A6 enzyme. J Med Chem. 2005 Jan 27; 48(2):440-9.

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