ContaminantDB: 2-Aminoheptane sulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:22:03 UTC

Update Date

2016-11-09 01:15:50 UTC

Accession Number

CHEM018590

Identification

Common Name

2-Aminoheptane sulfate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Heptan-2-ylazanium sulfuric acid	Generator
Heptan-2-ylazanium sulphate	Generator
Heptan-2-ylazanium sulphuric acid	Generator
Bis(heptan-2-amine)
sulfate
sulphate
sulphuric acid

Chemical Formula

C₁₄H₃₆N₂O₄S

Average Molecular Mass

328.510 g/mol

Monoisotopic Mass

328.240 g/mol

CAS Registry Number

6411-75-2

IUPAC Name

bis(heptan-2-amine); sulfuric acid

Traditional Name

sulfuric acid; bis(tuaminoheptane)

SMILES

OS(O)(=O)=O.CCCCCC(C)N.CCCCCC(C)N

InChI Identifier

InChI=1S/2C7H17N.H2O4S/c2*1-3-4-5-6-7(2)8;1-5(2,3)4/h2*7H,3-6,8H2,1-2H3;(H2,1,2,3,4)

InChI Key

XKUUMWKWUZRRPD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic sulfate salts. These are organic compounds containing a sulfate ion.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic sulfate salts

Sub Class

Not Available

Direct Parent

Organic sulfate salts

Alternative Parents

Substituents

Organic sulfate salt
Organic sulfuric acid or derivatives
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Primary aliphatic amine
Amine
Aliphatic acyclic compound

Molecular Framework

Not Available

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	3.29 g/L	ALOGPS
logP	2.46	ALOGPS
logP	2	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Basic)	10.43	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	37.41 m³·mol⁻¹	ChemAxon
Polarizability	15.63 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0009000000-c77e6787918b95bee780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0009000000-c77e6787918b95bee780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-0009000000-c77e6787918b95bee780	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0009000000-a906cda27d2bb7ece28d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0009000000-a906cda27d2bb7ece28d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0009000000-a906cda27d2bb7ece28d	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

Not Available

FooDB ID

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

22921

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

2-Aminoheptane sulfate (CHEM018590)

Structure for CHEM018590: 2-Aminoheptane sulfate