NP-MRD: Showing NP-Card for 3-chloroanisylalcohol (NP0006141)

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Record Information

Version

2.0

Created at

2020-12-09 03:11:52 UTC

Updated at

2021-07-15 16:53:57 UTC

NP-MRD ID

NP0006141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-chloroanisylalcohol

Provided By

NPAtlas

Description

3-Chloro-4-methoxybenzyl alcohol belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure. 3-chloroanisylalcohol is found in Bjerkandera adusta. Based on a literature review very few articles have been published on 3-Chloro-4-methoxybenzyl alcohol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

 20 20  0  0  0  0            999 V2000
    3.4253    0.4686    0.8894 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7169   -0.5269    0.1725 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3288   -0.4219    0.0336 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234    0.6401    0.5838 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7459    0.7594    0.4565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4677   -0.1906   -0.2342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9485   -0.0813   -0.3842 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2533    0.6293   -1.5298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7631   -1.2479   -0.7818 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6000   -1.3673   -0.6553 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4977   -2.7092   -1.3497 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.4605    1.4374    0.3547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9279    0.6345    1.8769 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4533    0.1286    1.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1874    1.3836    1.1242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868    1.5905    0.8888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3810   -1.0954   -0.3961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3135    0.4935    0.4938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7442    1.4702   -1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3170   -1.9953   -1.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10  3  1  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 20  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])C1=C([H])C([H])=C(OC([H])([H])[H])C(Cl)=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H9ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3

> <INCHI_KEY>
TZHJVLGDHRXGDX-UHFFFAOYSA-N

> <FORMULA>
C8H9ClO2

> <MOLECULAR_WEIGHT>
172.61

> <EXACT_MASS>
172.0291072

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
17.249181964490333

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-chloro-4-methoxyphenyl)methanol

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.6522694593333334

> <ALOGPS_LOGS>
-1.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.920702645048898

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8334846630556108

> <JCHEM_POLAR_SURFACE_AREA>
29.46

> <JCHEM_REFRACTIVITY>
44.14190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3-chloro-4-methoxyphenyl)methanol

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       3.425   0.469   0.889  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.717  -0.527   0.173  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.329  -0.422   0.034  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.623   0.640   0.584  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.746   0.759   0.457  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.468  -0.191  -0.234  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.949  -0.081  -0.384  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.253   0.629  -1.530  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.763  -1.248  -0.782  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.600  -1.367  -0.655  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.498  -2.709  -1.350  0.00  0.00          Cl+0
HETATM   12  H   UNK     0       3.461   1.437   0.355  0.00  0.00           H+0
HETATM   13  H   UNK     0       2.928   0.635   1.877  0.00  0.00           H+0
HETATM   14  H   UNK     0       4.453   0.129   1.136  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.187   1.384   1.124  0.00  0.00           H+0
HETATM   16  H   UNK     0      -1.287   1.591   0.889  0.00  0.00           H+0
HETATM   17  H   UNK     0      -3.381  -1.095  -0.396  0.00  0.00           H+0
HETATM   18  H   UNK     0      -3.313   0.494   0.494  0.00  0.00           H+0
HETATM   19  H   UNK     0      -3.744   1.470  -1.356  0.00  0.00           H+0
HETATM   20  H   UNK     0      -1.317  -1.995  -1.323  0.00  0.00           H+0
CONECT    1    2   12   13   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5   15                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7    9                                                  
CONECT    7    6    8   17   18                                             
CONECT    8    7   19                                                       
CONECT    9    6   10   20                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10                                                            
CONECT   12    1                                                            
CONECT   13    1                                                            
CONECT   14    1                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
CONECT   17    7                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20    9                                                            
MASTER        0    0    0    0    0    0    0    0   20    0   40    0
END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₈H₉ClO₂

Average Mass

172.6100 Da

Monoisotopic Mass

172.02911 Da

IUPAC Name

(3-chloro-4-methoxyphenyl)methanol

Traditional Name

(3-chloro-4-methoxyphenyl)methanol

CAS Registry Number

Not Available

SMILES

COC1=C(Cl)C=C(CO)C=C1

InChI Identifier

InChI=1S/C8H9ClO2/c1-11-8-3-2-6(5-10)4-7(8)9/h2-4,10H,5H2,1H3

InChI Key

TZHJVLGDHRXGDX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Bjerkandera adusta	NPAtlas	16349156

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzyl alcohols. These are organic compounds containing the phenylmethanol substructure.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzyl alcohols

Direct Parent

Benzyl alcohols

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Benzyl alcohol
Alkyl aryl ether
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Ether
Alcohol
Organohalogen compound
Organochloride
Organooxygen compound
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.96	ALOGPS
logP	1.65	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.92	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	44.14 m³·mol⁻¹	ChemAxon
Polarizability	17.25 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA016188

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3517359

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4312004

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3-chloroanisylalcohol (NP0006141)

MOL for NP0006141 (3-chloroanisylalcohol)

3D MOL for NP0006141 (3-chloroanisylalcohol)

3D SDF for NP0006141 (3-chloroanisylalcohol)

3D-SDF for NP0006141 (3-chloroanisylalcohol)

PDB for NP0006141 (3-chloroanisylalcohol)

3D PDB for NP0006141 (3-chloroanisylalcohol)

SMILES for NP0006141 (3-chloroanisylalcohol)

INCHI for NP0006141 (3-chloroanisylalcohol)

Structure for NP0006141 (3-chloroanisylalcohol)

3D Structure for NP0006141 (3-chloroanisylalcohol)