2-Furaldehyde

  • GreenMolBD CID : 23
  • Molecular Formula : C5H4O2
  • Molecular Weight : 96.085
  • Exact Molecular Mass : 96.0211
  • IUPAC Name : furan-2-carbaldehyde
  • InChI : InChI=1S/C5H4O2/c6-4-5-2-1-3-7-5/h1-4H
  • InChI Key : HYBBIBNJHNGZAN-UHFFFAOYSA-N
  • Canonical SMILES : C1=COC(=C1)C=O
  • Isomeric SMILES : c1cc(oc1)C=O
  • Cross Reference  Pubchem

1. Classification

1.1. Description

This compound belongs to the class of organic compounds known as aryl-aldehydes. These are compounds containing an aldehyde group directly attached to an aromatic ring.

1.2. Taxonomy Tree

1.3. Alternative Parent

Heteroaromatic compounds; Furans; Oxacyclic compounds; Organic oxides; Hydrocarbon derivatives;

1.4. Molecular Framework

Aromatic heteromonocyclic compounds

1.5. Substituents

Aryl-aldehyde; Heteroaromatic compound; Furan; Oxacycle; Organoheterocyclic compound; Organic oxide; Hydrocarbon derivative; Aromatic heteromonocyclic compound

2. Physical Properties

SlogP TPSA HBD HBA nHA nRB nAA nAB SMR vdw_vol vdw_area Density
1.0921 30.21 0 2 7 1 5 5 2.40955 122.183 103.11 0.786404

3. Quantum Information

Heat of Formation Dipole Moment Electronegativity Homo Lumo Hardness
-38.28001 2.81 -5.009 -9.64299 -0.37479 4.634

4. Compound Reactivity

DLP nRFG nLMR
7 0 1

5. Topkat Properties

WOE Prediction Ames Prediction DTP Prediction Rat Oral LD50 (g/kg body weight) Rat Inhalational LC50 (mg/m3/h) Chronic LOAEL (g/kg body weight) Skin Irritancy Skin Sensitization Ocular Irritancy Aerobic Biodegradability Prediction Fathead Minnow LC50 (g/l) Daphnia EC50 (mg/l)
Carcinogen Mutagen Toxic 0.977273 2379.98 0.0534949 Mild Strong Moderate Degradable 0.036567 12.9102

6. Drug-Likeliness Test

Lipinski's rule of five Jorgensen's rule of three Goshe filter Veber filter PAINS1 PAINS2 PAINS3
Yes Yes No Yes Yes Yes Yes

7. Synonyms

Name
FURFURAL
2-Furaldehyde
furan-2-carbaldehyde
2-Furancarboxaldehyde
98-01-1
Furaldehyde
2-Formylfuran
Furfuraldehyde
Fural
2-Furanaldehyde
2-Furancarbonal
2-Furfural
2-Furfuraldehyde
Furancarbonal
Furfurol
Furfurole
Furale
Furole
Furfurylaldehyde
Furol
2-Furylaldehyde
2-Furylcarboxaldehyde
Pyromucic aldehyde
2-Furyl-methanal
Artificial ant oil
Furfurale
Artificial oil of ants
Furyl-methanal
2-Furylmethanal
Bran oil
2-Furil-metanale
Fufural
Quakeral
alpha-Furole
Furan-2-carboxaldehyde
2-Formylofuran
Nci-C56177
2-Formyl furan
furan-2-aldehyde
2-Furankarbaldehyd
Rcra waste number U125
alpha-Furfuraldehyde
Furfural (natural)
Ant Oil, artificial
Furfurale [Italian]
Caswell No. 466
2-Formylofuran [Polish]
UNII-DJ1HGI319P
.alpha.-Furole
NSC 8841
2-Furankarbaldehyd [Czech]
2-furancarbaldehyde
2-Furil-metanale [Italian]
FEMA No. 2489
CCRIS 1044
HSDB 542
EINECS 202-627-7
UN1199
RCRA waste no. U125
EPA Pesticide Chemical Code 043301
BRN 0105755
AI3-04466
CHEBI:34768
HYBBIBNJHNGZAN-UHFFFAOYSA-N
MFCD00003229
SBB004386
NCGC00091328-01
DSSTox_CID_647
DSSTox_RID_75709
DSSTox_GSID_20647
CAS-98-01-1
furfuraldehydl
Furaldehydes
Furfuralu
a-furfuraldehyde
Qo furfural
2-furaldehydl
a-Furole
Fuf ural
2-furanal
Wood Tar
Pyroligneous acids
Furancarboxaldehyde
Ant Oil
Pyroligneous vinegar
furan-2 carbaldehyde
Furfural, 99%
2-furancarboxyaldehyde
Furane-2-carbaldehyde
Caswell No. 904
WOOD VINEGAR
2-Furaldehyde, 8CI
2-furan-carboxaldehyde
furan-2-carboxaldehydl
Pyroligneous acid extract
AC1Q6PVV
2-Furylaldehyde xypropane
WLN: T5OJ BVH
AC1L1OL7
DJ1HGI319P
5-17-09-00292 (Beilstein Handbook Reference)
KSC214C0J
BIDD:ER0698
ACMC-20978u
FEMA No. 2967
FEMA No. 2968
Furfural, ACS reagent, 99%
CHEMBL189362
EBD294
QSPL 006
QSPL 102
DTXSID1020647
2-Furaldehyde, 98% 250g
CTK1B4104
FEMA 2489
KS-00000WKJ
NSC8841
MolPort-000-871-210
2-FURANCARBOXALDEHYDE, ACS
Furfural, >=98%, FCC, FG
Furfural, for synthesis, 98.0%
LS-28
Furaldehydes [UN1199] [Poison]
NSC-8841
STR00358
ZINC3861345
EINECS 232-450-0
Tox21_111114
Tox21_202191
Tox21_300170
ANW-13660
Furaldehydes [UN1199] [Poison]
STL283124
AKOS000118907
AM81812
EPA Pesticide Chemical Code 067206
Furfural (2-Furfurol, 2-Furaldehyde)
Furfural, analytical reference material
MCULE-5757882837
RL06103
RTC-069695
TRA0077688
Furfural, natural, >=98%, FCC, FG
Furfural, SAJ first grade, >=99.0%
NCGC00091328-02
NCGC00091328-03
NCGC00091328-04
NCGC00253954-01
NCGC00259740-01
BP-31002
HE000135
KB-24259
SC-18048
DB-003668
LS-162370
CS-0015696
F0073
ST50213385
U1199
C14279
72277-EP2277848A1
72277-EP2308867A2
72277-EP2308870A2
A845786
I14-0911
I14-22069
F1294-0048
InChI=1/C5H4O2/c6-4-5-2-1-3-7-5/h1-4
UNII-N4G9GAT76C component HYBBIBNJHNGZAN-UHFFFAOYSA-N
39276-09-0
EC 202-627-7

8. Compound in Different Plants

Compound Name Plant Name Compound in Plant Parts Ref
2-Furaldehyde
Abelmoschus esculentus (L.) Moench Pod 3
Aquilaria malaccensis Wood 7 , 8
Cocos nucifera L. Fiber 2
Colocasia esculenta Linn. Cormel 2 , 5
Coriandrum sativum Linn. 37
Litchi chinensis Fruit 11
Magnolia grandiflora Leaf 14
Mangifera indica Fruit 7
Marsilea quadrifolia Stem 1
Rhizophora apiculata 8
Tamarindus indica Fruit; Pulp 9 , 10 , 12
Viola odorata Flower; Leaf 2 , 5

9. Targets

ID Target Name Gene Symbol Organism Protein Crystal Complex Activity Values Reference
Potency (nM) Ki (nM) IC50 (nM) Kd (nM) EC50 (nM) kon (M-1-s-1) koff (s-1) Biological Assay DOI Article PMID PubChem AID
68 activating transcription factor 6 ATF6 Homo sapiens 18.8398 1159516
69 aldehyde dehydrogenase 1 family member A1 ALDH1A1 Homo sapiens 28.1838 1030
70 aldehyde oxidase 1 AOX1 Oryctolagus cuniculus 700 1082238
56 androgen receptor AR Homo sapiens 34.3762 1259247
56 androgen receptor AR Homo sapiens 51.435 743054
56 androgen receptor AR Homo sapiens 61.1306 1259381
56 androgen receptor AR Homo sapiens 68.5896 743040
56 androgen receptor AR Homo sapiens 68.5896 1259243
57 estrogen receptor 1 ESR1 Homo sapiens 0.049 743075
26 GLI family zinc finger 3 GLI3 Homo sapiens 66.2943 1259369
53 peroxisome proliferator activated receptor delta PPARD Homo sapiens 0.0631 588535
71 RAR related orphan receptor C RORC Homo sapiens 8.4127 651802
51 retinoic acid receptor alpha RARA Homo sapiens 62.5858 1159555
51 retinoic acid receptor alpha RARA Homo sapiens 74.3834 1159552
47 thyroid hormone receptor beta Thrb Rattus norvegicus 13.3332 743065

10. Chemical Vendors

SID Source Name Source URL Source Detail Registry ID Source Record URL
162508135ChemTikSource URLSource DetailCTK1B4104Source Record URL
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85086251MP BiomedicalsSource URLSource Detail152524Source Record URL
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223367301Wolves R&D chemicalSource URLSource DetailEBD294Source Record URL
249742108Key Organics/BIONETSource URLSource DetailSTR00358Source Record URL
104314728ABI ChemSource URLSource DetailAC1L1OL7Source Record URL
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329747960Sigma-AldrichSource URLSource Detail04623_SIALSource Record URL
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57647750Sigma-AldrichSource URLSource Detail185914_SIALSource Record URL
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329799689Sigma-AldrichSource URLSource DetailF19507_ALDRICHSource Record URL
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