ContaminantDB: 4-Isopropylaniline

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:39:20 UTC

Update Date

2016-11-09 01:13:44 UTC

Accession Number

CHEM008143

Identification

Common Name

4-Isopropylaniline

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
My Exposome Chemicals
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Mercaptobenzimidazole, zinc (2:1) salt	MeSH
2-Mercaptobenzimidazole	MeSH
2-Mercaptobenzimidazole, monosodium salt	MeSH

Chemical Formula

C₇H₆N₂S

Average Molecular Mass

150.200 g/mol

Monoisotopic Mass

150.025 g/mol

CAS Registry Number

99-88-7

IUPAC Name

1H-1,3-benzodiazole-2-thiol

Traditional Name

O-phenylenethiourea

SMILES

SC1=NC2=CC=CC=C2N1

InChI Identifier

InChI=1S/C7H6N2S/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)

InChI Key

YHMYGUUIMTVXNW-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzimidazoles

Sub Class

Not Available

Direct Parent

Benzimidazoles

Alternative Parents

Substituents

Benzimidazole
Benzenoid
Imidazole-2-thione
Heteroaromatic compound
Imidazole
Azole
Thiourea
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.37 g/L	ALOGPS
logP	2.2	ALOGPS
logP	2.04	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	8.2	ChemAxon
pKa (Strongest Basic)	4.42	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.45 m³·mol⁻¹	ChemAxon
Polarizability	15.6 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1900000000-c8f7fd76dbf779e7de84	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-014j-0900000000-d44465eb189699526146	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-00kb-0900000000-88f594933841b36bc889	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0udi-0900000000-348c10d5d04dea8c685a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-2900000000-22c99e945ce9accdd93c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fr6-6900000000-42bc459c22fec5698ffa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-014i-2900000000-5640a2f033c7604373e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-014i-4900000000-e4f1b511e6e2086f792f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0900000000-2341c5b3f16a259dbe10	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0900000000-dbeebbd9f978993353a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0udi-2900000000-440ab0307d74ca90b62c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0udi-0900000000-55288ac081da23b6323e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0900000000-ccfeb78fbe35a1ef2307	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-0a4ce337c1491756657e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00kf-9700000000-de6d8fed7a2f18166c8b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0fr6-6900000000-9731d20d4af3207244b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-9af83b4af21dbe132e93	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-1900000000-ea9c0d0361e6aa3e89d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014l-9100000000-480b66ac0da2f5cce2cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-ca7ae7da0af682e9cafb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-0c746e9dcdcf60a43b2e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05o0-9500000000-9369c5295110cb73707d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-44ea39f7eb943acf7bbe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-957bab17c2d7cec04820	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-5900000000-04f4db75157399265372	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-79d6ecaf6b064ab340ab	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

HMDB0245189

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

616466

ChEBI ID

Not Available

PubChem Compound ID

11410

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

4-Isopropylaniline (CHEM008143)

Structure for CHEM008143: 4-Isopropylaniline