NP-MRD: Showing NP-Card for diop (NP0227232)

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Record Information

Version

2.0

Created at

2022-09-06 06:29:39 UTC

Updated at

2022-09-06 06:29:39 UTC

NP-MRD ID

NP0227232

Secondary Accession Numbers

None

Natural Product Identification

Common Name

diop

Description

Diisooctyl phthalate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Phthalate esters are endocrine disruptors. Diisooctyl phthalate is an extremely weak basic (essentially neutral) compound (based on its pKa). The terminal or next-to-last carbon atom in the monoester can also be oxidized to an alcohol, which can be excreted as is or first oxidized to an aldehyde, ketone, or carboxylic acid. Diisooctyl phthalate is a potentially toxic compound. Phthalate esters are first hydrolyzed to their monoester derivative. Phthalate esters are esters of phthalic acid and are mainly used as plasticizers, primarily used to soften polyvinyl chloride. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Phthalates are hazardous due to their ability to act as endocrine disruptors. diop is found in Lythrum salicaria and Typha angustifolia. The combination of effects associated with phthalates is called 'phthalate syndrome’.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 02241205462D          

 28 28  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv0541 02241205462D          

 28 28  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0227232

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

> <INCHI_KEY>
IJFPVINAQGWBRJ-UHFFFAOYSA-N

> <FORMULA>
C24H38O4

> <MOLECULAR_WEIGHT>
390.5561

> <EXACT_MASS>
390.277009704

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
48.536990010357385

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
7.02

> <JCHEM_LOGP>
7.869447955999998

> <ALOGPS_LOGS>
-6.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.655620472725418

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
114.55899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.02e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
Diop

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0     -12.098  -4.826   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -11.090  -3.662   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -11.594  -2.207   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -9.577  -3.953   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.569  -2.789   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.057  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.049  -1.916   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.537  -2.207   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.529  -1.043   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.016  -1.334   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.512  -2.789   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.008  -0.170   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.512   1.286   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.504   2.450   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.008   2.159   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.512   0.703   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.504  -0.461   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.008  -1.916   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.520  -2.207   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       0.504  -4.535   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.016  -4.826   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.025  -3.662   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.537  -3.953   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.545  -2.789   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.057  -3.080   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.065  -1.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.561  -4.535   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   56    0
END

View in JSmol

Synonyms

Value	Source
Diisooctyl phthalic acid	Generator
Diisooctylphthalate	MeSH

Chemical Formula

C₂₄H₃₈O₄

Average Mass

390.5561 Da

Monoisotopic Mass

390.27701 Da

IUPAC Name

1,2-bis(6-methylheptyl) benzene-1,2-dicarboxylate

Traditional Name

Diop

CAS Registry Number

Not Available

SMILES

CC(C)CCCCCOC(=O)C1=CC=CC=C1C(=O)OCCCCCC(C)C

InChI Identifier

InChI=1S/C24H38O4/c1-19(2)13-7-5-11-17-27-23(25)21-15-9-10-16-22(21)24(26)28-18-12-6-8-14-20(3)4/h9-10,15-16,19-20H,5-8,11-14,17-18H2,1-4H3

InChI Key

IJFPVINAQGWBRJ-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Lythrum salicaria	LOTUS Database	35616633
Typha angustifolia	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Benzoate ester
Benzoyl
Dicarboxylic acid or derivatives
Carboxylic acid ester
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

2-hydroxyisophthalic acid (CHEBI:34710 )

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	7.02	ALOGPS
logP	7.87	ChemAxon
logS	-6.6	ALOGPS
pKa (Strongest Basic)	-6.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	52.6 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	114.56 m³·mol⁻¹	ChemAxon
Polarizability	48.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

C14577

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

33934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for diop (NP0227232)

MOL for NP0227232 (diop)

3D MOL for NP0227232 (diop)

3D SDF for NP0227232 (diop)

3D-SDF for NP0227232 (diop)

PDB for NP0227232 (diop)

3D PDB for NP0227232 (diop)

SMILES for NP0227232 (diop)

INCHI for NP0227232 (diop)

Structure for NP0227232 (diop)

3D Structure for NP0227232 (diop)