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Protein hydrolyzates, yeast

PubChem CID
112325
Structure
Protein hydrolyzates, yeast_small.png
Protein hydrolyzates, yeast_3D_Structure.png
Molecular Formula
Synonyms
  • Protein hydrolyzates, yeast
  • 100684-36-4
  • 69856-09-3
  • Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(diethylamino)-5(or 6)-isothiocyanato-
  • Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-5(or 6)-isothiocyanato-
Molecular Weight
499.6 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
  • Create:
    2005-08-08
  • Modify:
    2025-01-11

1 Structures

1.1 2D Structure

Chemical Structure Depiction
Protein hydrolyzates, yeast.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

3',6'-bis(diethylamino)-5-isothiocyanatospiro[2-benzofuran-3,9'-xanthene]-1-one
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)

2.1.2 InChI

InChI=1S/C29H29N3O3S/c1-5-31(6-2)20-10-13-23-26(16-20)34-27-17-21(32(7-3)8-4)11-14-24(27)29(23)25-15-19(30-18-36)9-12-22(25)28(33)35-29/h9-17H,5-8H2,1-4H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.3 InChIKey

OTFIRIMNKLNLIK-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)

2.1.4 SMILES

CCN(CC)C1=CC2=C(C=C1)C3(C4=C(O2)C=C(C=C4)N(CC)CC)C5=C(C=CC(=C5)N=C=S)C(=O)O3
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C29H29N3O3S
Computed by PubChem 2.2 (PubChem release 2021.10.14)

2.3 Other Identifiers

2.3.1 CAS

100684-36-4

2.3.2 European Community (EC) Number

2.3.3 DSSTox Substance ID

2.3.4 Wikidata

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
499.6 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3-AA
Property Value
7.2
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
7
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
499.19296297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
499.19296297 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
86.5 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
36
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
804
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)

3.2 Chemical Classes

3.2.1 Cosmetics

Hair conditioning; Skin conditioning; Antistatic
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

5 Chemical Vendors

6 Use and Manufacturing

6.1 Uses

6.1.1 Use Classification

Cosmetics -> Hair conditioning; Skin conditioning; Antistatic
S13 | EUCOSMETICS | Combined Inventory of Ingredients Employed in Cosmetic Products (2000) and Revised Inventory (2006) | DOI:10.5281/zenodo.2624118

6.2 General Manufacturing Information

EPA TSCA Commercial Activity Status
Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-5(or 6)-isothiocyanato-: INACTIVE

7 Safety and Hazards

7.1 Hazards Identification

7.1.1 GHS Classification

Note
This chemical does not meet GHS hazard criteria for 100% (89 of 89) of all reports. Pictograms displayed are for < 0.1% (0 of 89) of reports that indicate hazard statements.
GHS Hazard Statements

Not Classified

Reported as not meeting GHS hazard criteria by 89 of 89 companies. For more detailed information, please visit ECHA C&L website.

ECHA C&L Notifications Summary

Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.

Reported as not meeting GHS hazard criteria per 89 of 89 reports by companies. For more detailed information, please visit ECHA C&L website.

There are 0 notifications provided by 0 of 89 reports by companies with hazard statement code(s).

Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown.

7.1.2 Hazard Classes and Categories

Not Classified

7.2 Regulatory Information

The Australian Inventory of Industrial Chemicals
Chemical: Protein hydrolyzates, yeast
New Zealand EPA Inventory of Chemical Status
Protein hydrolyzates, yeast: Does not have an individual approval but may be used under an appropriate group standard

7.3 Other Safety Information

Chemical Assessment

IMAP assessments - Protein hydrolyzates, yeast: Human health tier I assessment

IMAP assessments - Protein hydrolyzates, yeast: Environment tier I assessment

8 Classification

8.1 ChemIDplus

8.2 UN GHS Classification

8.3 NORMAN Suspect List Exchange Classification

8.4 EPA DSSTox Classification

8.5 EPA TSCA and CDR Classification

8.6 EPA Substance Registry Services Tree

8.7 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. Australian Industrial Chemicals Introduction Scheme (AICIS)
  2. CAS Common Chemistry
    LICENSE
    The data from CAS Common Chemistry is provided under a CC-BY-NC 4.0 license, unless otherwise stated.
    https://creativecommons.org/licenses/by-nc/4.0/
    3′,6′-Bis(diethylamino)-5(or 6)-isothiocyanatospiro[isobenzofuran-1(3H),9′-[9H]xanthen]-3-one
    https://commonchemistry.cas.org/detail?cas_rn=69856-09-3
  3. ChemIDplus
    Spiro(isobenzofuran-1(3H),9'-(9H)xanthen)-3-one, 3',6'-bis(diethylamino)-5(or 6)-isothiocyanato-
    https://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0069856093
    ChemIDplus Chemical Information Classification
    https://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
  4. EPA Chemicals under the TSCA
    Spiro[isobenzofuran-1(3H),9'-[9H]xanthen]-3-one, 3',6'-bis(diethylamino)-5(or 6)-isothiocyanato-
    https://www.epa.gov/chemicals-under-tsca
    EPA TSCA Classification
    https://www.epa.gov/tsca-inventory
  5. EPA DSSTox
    3',6'-Bis(diethylamino)-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
    https://comptox.epa.gov/dashboard/DTXSID30990122
    CompTox Chemicals Dashboard Chemical Lists
    https://comptox.epa.gov/dashboard/chemical-lists/
  6. European Chemicals Agency (ECHA)
    LICENSE
    Use of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.
    https://echa.europa.eu/web/guest/legal-notice
  7. New Zealand Environmental Protection Authority (EPA)
    LICENSE
    This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International licence.
    https://www.epa.govt.nz/about-this-site/general-copyright-statement/
  8. NORMAN Suspect List Exchange
    LICENSE
    Data: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0
    https://creativecommons.org/licenses/by/4.0/
    NORMAN Suspect List Exchange Classification
    https://www.norman-network.com/nds/SLE/
  9. Wikidata
    3',6'-Bis(diethylamino)-6-isothiocyanato-3H-spiro[2-benzofuran-1,9'-xanthen]-3-one
    https://www.wikidata.org/wiki/Q82979478
  10. PubChem
  11. GHS Classification (UNECE)
  12. EPA Substance Registry Services
  13. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
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