Chlorozotocin
fo-b8400999962abd7e
Identity
- Type
- Neutral molecule
- CAS
- 54749-90-5
- EC
- —
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
6- 2-[[[(2-Chloroethyl)nitrosoamino]carbonyl]amino]-2-deoxy-D-glucose
- chlorozotocine
- CHLZ
- D-Glucose, 2-[[[(2-chloroethyl)nitrosoamino]carbonyl]amino]-2-deoxy-
- DCNU
- NCI 178248
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | MKQWTWSXVILIKJ-LXGUWJNJSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-5(3-14)7(17)8(18)6(16)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | O=C[C@H](NC(=O)N(CCCl)N=O)[C@@H](O)[C@H](O)[C@H](O)CO |
| IUPAC name chemrof:IUPAC_name | 2-[[[(2-Chloroethyl)nitrosoamino]carbonyl]amino]-2-deoxy-D-glucose |
| Molecular formula chemrof:molecular_formula | C9H16ClN3O7 |
| Molecular mass chemrof:molecular_mass | 313.694 |
| Monoisotopic mass chemrof:monoisotopic_mass | 313.067678, 313.06768 |
| SMILES string chemrof:smiles_string | O=CC(NC(=O)N(CCCl)N=O)C(O)C(O)C(O)CO |
Known URLs
14Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=54749-90-5 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82277 | enrich_references.chebi_id_link |
| drugcentral | drugcentral:612 | enrich_references.chebi_xrefs |
| glycosmos.org | https://glycosmos.org/glycans/show/G01451ZJ | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3053LTY75Z | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J21.582A | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C19170 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C19170 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=144275 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1049 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/451706 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=000667 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q5103222 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Chlorozotocin | enrich_references.pubchem_identifier_url |
Elementary flows
12| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3e4d509c-6556-11dd-ad8b-0800200c9a66 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8cb5-0050c2490048 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8cb4-0050c2490048 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4d9a8790-3ddd-11dd-8cb6-0050c2490048 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da5-0050c2490048 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da3-0050c2490048 | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da9-0050c2490048 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da4-0050c2490048 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da7-0050c2490048 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9daa-0050c2490048 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da6-0050c2490048 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 08a91e70-3ddc-11dd-9da8-0050c2490048 | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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