ContaminantDB: LIGNIN

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:12:17 UTC

Update Date

2016-11-09 01:09:42 UTC

Accession Number

CHEM006305

Identification

Common Name

LIGNIN

Class

Small Molecule

Description

Not Available

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulfO-4-sulfonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid	Generator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidate	Generator
Disodium N-[8-oxo-7-(2-phenylhydrazin-1-ylidene)-6-sulphO-4-sulphonato-7,8-dihydronaphthalen-1-yl]ethanecarboximidic acid	Generator

Chemical Formula

C₁₈H₁₃N₃Na₂O₈S₂

Average Molecular Mass

509.421 g/mol

Monoisotopic Mass

508.994 g/mol

CAS Registry Number

9005-53-2

IUPAC Name

disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)-5,6-dihydronaphthalene-1,7-disulfonate

Traditional Name

disodium 4-acetamido-5-oxo-6-(2-phenylhydrazin-1-ylidene)naphthalene-1,7-disulfonate

SMILES

[Na+].[Na+].CC(=O)NC1=C2C(=O)C(=NNC3=CC=CC=C3)C(=CC2=C(C=C1)S([O-])(=O)=O)S([O-])(=O)=O

InChI Identifier

InChI=1S/C18H15N3O8S2.2Na/c1-10(22)19-13-7-8-14(30(24,25)26)12-9-15(31(27,28)29)17(18(23)16(12)13)21-20-11-5-3-2-4-6-11;;/h2-9,20H,1H3,(H,19,22)(H,24,25,26)(H,27,28,29);;/q;2*+1/p-2

InChI Key

MNCUGCKRKXNGQK-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Arylsulfonic acid or derivatives
N-acetylarylamine
1-sulfo,2-unsubstituted aromatic compound
Phenylhydrazine
N-arylamide
Aryl ketone
Monocyclic benzene moiety
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Vinylogous amide
Acetamide
Carboxamide group
Ketone
Secondary carboxylic acid amide
Carboxylic acid derivative
Organic alkali metal salt
Hydrazone
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic sodium salt
Organic oxide
Organic nitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.023 g/L	ALOGPS
logP	2.05	ALOGPS
logP	-1	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
pKa (Strongest Basic)	0.56	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	184.96 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	111.75 m³·mol⁻¹	ChemAxon
Polarizability	43.16 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000190000-940bf5de54b7e26ca988	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02vi-0039120000-c863c04ac5d480bb8f6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hki-4967000000-58095b11a607e2fa83bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-61641fff1e10a71f6d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000090000-61641fff1e10a71f6d40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000090000-61641fff1e10a71f6d40	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0303246

FooDB ID

FDB009721

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

59696683

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

LIGNIN (CHEM006305)

Structure for CHEM006305: LIGNIN