ContaminantDB: Atrazine-2-Hydroxy

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:27:29 UTC

Update Date

2016-10-28 10:04:25 UTC

Accession Number

CHEM021365

Identification

Common Name

Atrazine-2-Hydroxy

Class

Small Molecule

Description

A monohydroxy-1,3,5-triazine that is atrazine in which the chloro group has been replaced by a hydroxy group.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyatrazine	ChEBI
4-(Ethylamino)-2-hydroxy-6-(isopropylamino)-1,3,5-triazine	ChEBI
4-(Ethylamino)-6-(isopropylamino)-S-triazin-2-ol	ChEBI
Hydroxyatrazine	ChEBI
Hydroxydechloroatrazine	ChEBI
2-Hydroxy-4-(ethylamino)-6-(isopropylamino)-S-triazine	MeSH, HMDB

Chemical Formula

C₈H₁₅N₅O

Average Molecular Mass

197.242 g/mol

Monoisotopic Mass

197.128 g/mol

CAS Registry Number

Not Available

IUPAC Name

4-(ethylamino)-6-[(propan-2-yl)amino]-1,3,5-triazin-2-ol

Traditional Name

2-hydroxyatrazine

SMILES

CCNC1=NC(O)=NC(NC(C)C)=N1

InChI Identifier

InChI=1S/C8H15N5O/c1-4-9-6-11-7(10-5(2)3)13-8(14)12-6/h5H,4H2,1-3H3,(H3,9,10,11,12,13,14)

InChI Key

NFMIMWNQWAWNDW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 1,3,5-triazines. 1,3,5-triazines are compounds containing a triazine ring, which is a heterocyclic ring, similar to the six-member benzene ring but with three carbons replaced by nitrogen atoms, at ring positions 1, 3, and 5.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Triazines

Sub Class

1,3,5-triazines

Direct Parent

1,3,5-triazines

Alternative Parents

Substituents

1,3,5-triazine
Heteroaromatic compound
Azacycle
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

diamino-1,3,5-triazine (CHEBI:18316 )
monohydroxy-1,3,5-triazine (CHEBI:18316 )
a small molecule (HYDROXYATRAZINE )

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	0.3 g/L	ALOGPS
logP	1.69	ALOGPS
logP	1.66	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	2.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	82.96 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	58.64 m³·mol⁻¹	ChemAxon
Polarizability	21.26 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004m-2943000000-f86dd89ef589f060ad0e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udm-2930000000-8fa3fa69447a2c00d24d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f92-4911000000-8039b9febfa07df1dfef	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0h01-3922000000-a58f80dde976cf3482c9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004j-3923000000-ed37bdcf5878b9e30d53	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-2922000000-10a0c4b3ca7b9eeb0838	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004m-2943000000-f86dd89ef589f060ad0e	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0udm-2930000000-8fa3fa69447a2c00d24d	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0f92-4911000000-8039b9febfa07df1dfef	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0h01-3922000000-a58f80dde976cf3482c9	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004j-3923000000-ed37bdcf5878b9e30d53	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0002-2922000000-10a0c4b3ca7b9eeb0838	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f89-2900000000-903284e84125f00053d8	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-0udi-6690000000-8911135342137aee542a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0ugj-1900000000-8d2e6e8781fe4a7b85da	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-0900000000-64549c9ec8345bb7a127	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-0900000000-d5fc17522bb51634b00a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-1900000000-2c17872516cbb4cbc6a9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9400000000-38769d704f2257c02159	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-e7765ef155a6a4fa242e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-c9e81ee7f894941ffb45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-0900000000-552a7fe608d77210215a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-0900000000-1097b3bf9a60833d8bcb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-0002-2900000000-f2e8a75d0e206d470b04	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , negative	splash10-001i-9000000000-7831840bb336d6ae8426	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-0900000000-29939040c55a2bee838f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0002-2900000000-e28621caad476d6a130d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-01q9-9600000000-725e3ff10b6c5f931c5d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-bd26a04c67cde316f853	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-00lr-9000000000-46b54316c345acb7ffb6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-0002-0900000000-7870788ac0e256c80d32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4i-0900000000-f7a27bfdc07a4e8b2aab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0002-0900000000-4b34d2720959ef6a5865	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-b3dd761ab88857f9bad0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-cd0ca4bf6cec1caedfb7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03du-7900000000-be59cfe827dc3cb3ec67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-3900000000-2688d8db106dd3eef956	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-052f-9300000000-8a8866688fa37778b4ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9200000000-d0f3f0169a43e5d83aa9	Spectrum