# Calcitonin Salmon

CAS: 47931-85-1
PubChem CID: 16220016
InChIKey: BBBFJLBPOGFECG-VJVYQDLKSA-N
Wikidata: Q114811193
Molecular formula: C145H240N44O48S2
Molar mass: 3431.9 g/mol
IUPAC: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
SMILES: C[C@H]([C@H]1C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CO)CC(C)C)CC(=O)N)CO)N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC3=CC=C(C=C3)O)C(=O)N4CCC[C@H]4C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)N5CCC[C@H]5C(=O)N)O
InChI: InChI=1S/C145H240N44O48S2/c1-65(2)45-86(175-139(232)110(70(11)12)183-136(229)99-63-239-238-62-79(148)117(210)178-96(59-191)134(227)174-92(52-104(151)202)131(224)172-90(49-69(9)10)129(222)180-98(61-193)135(228)187-114(74(16)197)142(235)181-99)118(211)158-55-106(204)162-80(25-18-20-40-146)120(213)169-89(48-68(7)8)128(221)179-97(60-192)133(226)167-83(34-37-102(149)200)122(215)165-85(36-39-109(207)208)123(216)171-88(47-67(5)6)127(220)173-91(51-77-54-156-64-161-77)130(223)164-81(26-19-21-41-147)121(214)170-87(46-66(3)4)126(219)166-84(35-38-103(150)201)125(218)186-113(73(15)196)141(234)177-94(50-76-30-32-78(199)33-31-76)143(236)189-44-24-29-101(189)137(230)168-82(27-22-42-157-145(154)155)124(217)185-112(72(14)195)140(233)176-93(53-105(152)203)132(225)184-111(71(13)194)138(231)160-56-107(205)163-95(58-190)119(212)159-57-108(206)182-115(75(17)198)144(237)188-43-23-28-100(188)116(153)209/h30-33,54,64-75,79-101,110-115,190-199H,18-29,34-53,55-63,146-148H2,1-17H3,(H2,149,200)(H2,150,201)(H2,151,202)(H2,152,203)(H2,153,209)(H,156,161)(H,158,211)(H,159,212)(H,160,231)(H,162,204)(H,163,205)(H,164,223)(H,165,215)(H,166,219)(H,167,226)(H,168,230)(H,169,213)(H,170,214)(H,171,216)(H,172,224)(H,173,220)(H,174,227)(H,175,232)(H,176,233)(H,177,234)(H,178,210)(H,179,221)(H,180,222)(H,181,235)(H,182,206)(H,183,229)(H,184,225)(H,185,217)(H,186,218)(H,187,228)(H,207,208)(H4,154,155,157)/t71-,72-,73-,74-,75-,79+,80+,81+,82+,83+,84+,85+,86+,87+,88+,89+,90+,91+,92+,93+,94+,95+,96+,97+,98+,99+,100+,101+,110+,111+,112+,113+,114+,115+/m1/s1
logP (XLogP3): -16.6
PSA: 1560 A^2
Hydrogen bond donors: 52
Hydrogen bond acceptors: 55
Rotatable bonds: 99
Heavy atoms: 239
3D structure: 479 atoms, 483 bonds

## About the compound

Calcitonin Salmon is a chemical compound registered under CAS number 47931-85-1. Molecular formula: C145H240N44O48S2. Molar mass: 3431.9 g/mol. The full systematic IUPAC name is: (4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R)-22-amino-16-(2-amino-2-oxoethyl)-7-[(1R)-1-hydroxyethyl]-10,19-bis(hydroxymethyl)-13-(2-methylpropyl)-6,9,12,15,18,21-hexaoxo-1,2-dithia-5,8,11,14,17,20-hexazacyclotricosane-4-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S,3R)-1-[[2-[[(2S)-1-[[2-[[(2S,3R)-1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid. The molecule contains 479 atoms connected by 483 chemical bonds. 
Chemical data comes from the PubChem (NIH), ChEMBL (EBI) and NIST WebBook databases. GHS statement translations comply with the CLP Regulation (EC 1272/2008). Interactive 3D model and 2D skeleton available at: https://molgod.org/molecule/47931-85-1/


## Synonyms

  - Salmon calcitonin
  - CALCITONIN, SALMON
  - Calcitonin-salmon
  - Calcimar
  - Tonocalcin
  - Calcitonin,salmon
  - 7SFC6U2VI5
  - Forcaltonin
  - synthetic salmon calcitonin
  - 135506-95-5
  - Calcitonin (Salmon
  - RefChem:54603

MODEL VIEWS
- ball-and-stick model (flat projection): https://molgod.org/wp-content/uploads/mol-god/viewer/47931-85-1/calcitonin-salmon-cas-47931-85-1-ball-and-stick-model-flat-projection-v1.png
- skeletal model (flat projection): https://molgod.org/wp-content/uploads/mol-god/viewer/47931-85-1/calcitonin-salmon-cas-47931-85-1-skeletal-model-flat-projection-v1.png
- space-filling model (flat projection): https://molgod.org/wp-content/uploads/mol-god/viewer/47931-85-1/calcitonin-salmon-cas-47931-85-1-space-filling-model-flat-projection-v1.png
- 2D structure: https://molgod.org/wp-content/uploads/mol-god/viewer/47931-85-1/calcitonin-salmon-cas-47931-85-1-2d-structure-v1.png
(c) 2026 MolGod.org. All rights reserved. https://molgod.org/copyright/#images

## Regulatory compliance checklist

Status based on: ADR 2025 (Table A), REACH Annex XVII, CLP Annex VI (harmonised classification), hazard class from the m14-spill DB, SVHC, GIS and the Polish OEL list. Principle: no data = no claim (we do NOT declare "no restrictions" without a basis).

0 required / 12 items

  [fulfilled] SDS (Safety Data Sheet) available (sds)
    How to comply: Requirement: current SDS compliant with Reg. 1907/2006 (REACH) Annex II, 16-section format.
    Source / form: https://echa.europa.eu/information-on-chemicals

  [to be verified] Compliant CLP label (pictograms + signal word + H/P) (clp_label)
    How to comply: No confirmed classification for this substance — the CLP labeling obligation CANNOT BE DETERMINED. Do not assume either an obligation or its absence: verify the supplier's self-classification and the entry in CLP Annex VI before placing on the market.
    Source / form: https://eur-lex.europa.eu/legal-content/EN/TXT/?uri=CELEX:32008R1272

  [to be verified] Chemical OSH training (substance-specific) (bhp_training)
    How to comply: Laboratory staff: initial training (general induction + job-specific) + refresher training every 5 years (or every 3 for engineering/technical positions). Documentation kept in personnel files.
    Source / form: https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20040180169

  [to be verified] BDO registration (Polish Waste Database) (bdo_registration)
    How to comply: No confirmed hazard classification — the BDO status cannot be determined. Verify the CLP classification and the BDO obligation before disposal; do not assume there is no obligation.
    Source / form: https://bdo.mos.gov.pl/

  [to be verified] ADR transport (international agreement) (adr_transport)
    How to comply: No ADR data in the MOL-GOD dataset for this CAS number. Do NOT assume there are no restrictions — before shipping, verify the transport classification in ADR 2025 (Table A) and in section 14 of the safety data sheet (SDS).
    Source / form: https://unece.org/transport/dangerous-goods/adr-2025-files

  [conditional] REACH registration (>1 t/year EU import) (reach_registration)
    How to comply: Importers/manufacturers ≥1 tonne/year must register the substance with ECHA (technical dossier + Chemical Safety Report if ≥10 t). Check the ECHA Annex VI / registered substances list.
    Source / form: https://echa.europa.eu/regulations/reach/registration

  [to be verified] SVHC notification (Substances of Very High Concern) (svhc_declaration)
    How to comply: SVHC status not verified against the available dataset — check the current ECHA candidate list; do not assume the absence of an entry.
    Source / form: https://echa.europa.eu/candidate-list-table

  [to be verified] REACH Annex XIV (authorisation list) (reach_annex_xiv)
    How to comply: Not verified against the ECHA Authorisation List — check REACH Annex XIV.
    Source / form: https://echa.europa.eu/authorisation-list

  [to be verified] REACH Annex XVII (use/marketing restrictions) (reach_annex_xvii)
    How to comply: No entry in the harmonised classification dataset (CLP Annex VI) for this CAS number — status of entries 28–30 (CMR ban) NOT VERIFIED; do not assume the restriction does not apply. The dataset of Annex XVII restrictions is also incomplete — check the consolidated Annex XVII and the harmonised CMR classification on the ECHA website.
    Source / form: https://echa.europa.eu/substances-restricted-under-reach

  [to be verified] OEL — Occupational Exposure Limit in the working environment (nds_workplace)
    How to comply: No NDS data in the MOL-GOD dataset (incomplete set — ~41 of ~600 substances in the list). Absence does NOT mean there is no NDS — check the full list in Dz.U. 2024 poz. 1017 (Regulation of the Ministry of Family and Social Policy of 4 September 2024), and where none exists apply the OEL from EU directives or values recommended by NIOSH/ACGIH.
    Source / form: https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20240001017

  [to be verified] GIS register (precursors / psychotropics) (gis_register)
    How to comply: Does not appear in the available working set of precursors (list incomplete). Absence is NOT a confirmation — verify against Annex I of Reg. (EC) 273/2004 and the GIS list before placing on the market.
    Source / form: https://www.gov.pl/web/gis

  [fulfilled] Safety Data Sheet in Polish (sds_pl)
    How to comply: Requirement: SDS in Polish for trade in PL (Art. 31 REACH + Chemical Substances Act Art. 17).
    Source / form: https://isap.sejm.gov.pl/isap.nsf/DocDetails.xsp?id=WDU20012112135


## Data sources

  - PubChem CID 16220016: https://pubchem.ncbi.nlm.nih.gov/compound/16220016
  - NIST WebBook: https://webbook.nist.gov/cgi/cbook.cgi?ID=47931-85-1
  - ChEMBL: https://www.ebi.ac.uk/chembl/g/#search_results/all/query=47931-85-1

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