An official website of the United States government

2-Hydroxypropanoic acid;nickel

PubChem CID
24180812
Structure
2-Hydroxypropanoic acid;nickel_small.png
2-Hydroxypropanoic acid;nickel_3D_Structure.png
Molecular Formula
Synonyms
  • NSC1466
  • 16039-61-5
  • DTXSID80328153
  • PURTUPNWTLPILZ-UHFFFAOYSA-N
Molecular Weight
238.85 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Parent Compound
Dates
  • Create:
    2008-02-29
  • Modify:
    2025-01-04

1 Structures

1.1 2D Structure

Chemical Structure Depiction
2-Hydroxypropanoic acid;nickel.png

1.2 3D Conformer

3D Conformer of Parent

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

2-hydroxypropanoic acid;nickel
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

InChI=1S/2C3H6O3.Ni/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

PURTUPNWTLPILZ-UHFFFAOYSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

CC(C(=O)O)O.CC(C(=O)O)O.[Ni]
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C6H12NiO6
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 CAS

16039-61-5

2.3.2 DSSTox Substance ID

2.3.3 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
238.85 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Hydrogen Bond Donor Count
Property Value
4
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
237.998730 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
237.998730 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
115Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
59.1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
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
2
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
3
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

5 Safety and Hazards

5.1 Hazards Identification

5.1.1 GHS Classification

Pictogram(s)
Health Hazard
Environmental Hazard
Signal
Danger
GHS Hazard Statements

H317: May cause an allergic skin reaction [Warning Sensitization, Skin]

H334: May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]

H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]

H350i: May cause cancer by inhalation [Danger Carcinogenicity]

H360D ***: May damage the unborn child [Danger Reproductive toxicity]

H372 **: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]

H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statement Codes

P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P302+P352, P304+P340, P318, P319, P321, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501

(The corresponding statement to each P-code can be found at the GHS Classification page.)

5.1.2 Hazard Classes and Categories

Carc. 1A

Muta. 2

Repr. 1B

STOT RE 1

Resp. Sens. 1

Skin Sens. 1

Aquatic Acute 1

Aquatic Chronic 1

5.2 Regulatory Information

California Safe Cosmetics Program (CSCP) Reportable Ingredient

Hazard Traits - Carcinogenicity; Reproductive Toxicity; Respiratory Toxicity

Authoritative List - EC Annex VI CMRs - Cat. 1A; EC Annex VI CMRs - Cat. 1B; EC Annex VI Resp. Sens. - Cat. 1

Report - if used as a fragrance or flavor ingredient

6 Classification

6.1 UN GHS Classification

6.2 NORMAN Suspect List Exchange Classification

6.3 EPA DSSTox Classification

6.4 MolGenie Organic Chemistry Ontology

7 Information Sources

CONTENTS