Consensus flow list

(1r,5r)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

fo-3267045b9f13f9c3

Identity

Type
NeutralMolecule
CAS
7785-70-8
EC
232-087-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (1r,5r)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GRWFGVWFFZKLTI-RKDXNWHRSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h4,8-9H,5-6H2,1-3H3/t8-,9-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=CC[C@@H]2C[C@H]1C2(C)C
IUPAC name chemrof:IUPAC_name (1r,5r)-2,6,6-trimethylbicyclo[3.1.1]hept-2-ene
Molecular formula chemrof:molecular_formula C10H16
Molecular mass chemrof:molecular_mass 136.238
Monoisotopic mass chemrof:monoisotopic_mass 136.1252, 136.125201
SMILES string chemrof:smiles_string CC1=CCC2CC1C2(C)C

Known URLs

20

Where 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=7785-70-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:28261 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.029.170 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7041671 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1236329 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H6CM4TWH1W enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0006525 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J95.399G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C06306 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C06306 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMPR0102120012 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMPR0102120012 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=28166 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-8754 enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:TMH enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/82227 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=471697 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=533611 enrich_references.pubchem_identifier_url
reaxys reaxys:2038653 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q2095629 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
300911f6-8474-4d59-98d9-6082b0e977ff Environmental → Air → Aircraft cruise height EF 3.1 kg 2
6cd57265-988c-48ba-b427-1433f47b2936 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7b4bfd44-f24c-4d04-9dce-1b6a64e5dcbe Environmental → Air → Indoor EF 3.1 kg 2
d7b1a61a-4583-427e-a151-272d65c04631 Environmental → Air → Long-term EF 3.1 kg 0
5afaa221-a140-40f9-b8cc-9d5c7fe7ebbd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
c027f2bd-11b9-4dbd-b434-dfde0b23576d Environmental → Air → Unknown EF 3.1 kg 2
7aedf078-9a44-42cf-a57a-fa74c093fb6e Environmental → Ground → Agricultural EF 3.1 kg 2
19561045-3ebc-452b-a240-17cc9617926a Environmental → Ground → Non-agricultural EF 3.1 kg 2
08daef87-cd3b-4577-9963-08aec8b955b8 Environmental → Ground → Unknown EF 3.1 kg 2
19eea220-523b-4e11-b971-e0abcae07ba3 Environmental → Water → Long-term EF 3.1 kg 0
c2c0982f-3114-4150-9a24-38dff14c0df0 Environmental → Water → Ocean EF 3.1 kg 2
933f0754-747f-4b13-8994-ab973eb858c9 Environmental → Water → Surface water EF 3.1 kg 2
40613c0d-570a-4070-9b84-67c20e0a979e Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
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