EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID0052174

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID0052174


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	ZRHVOKYSOWTPIG-KKZNHRDASA-N
Smiles	CO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C
InChI	InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1

InChI Key

ZRHVOKYSOWTPIG-KKZNHRDASA-N

Smiles

CO[C@H]1C[C@H]2CC[C@@]1(C)C2(C)C

InChI

InChI=1S/C11H20O/c1-10(2)8-5-6-11(10,3)9(7-8)12-4/h8-9H,5-7H2,1-4H3/t8-,9-,11+/m1/s1

Property Name	Value
Molecular Formula	C11H20O1
Molecular Weight	168.15
AlogP	2.85
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	1.0
Polar Surface Area	9.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C11H20O1

Molecular Weight

168.15

AlogP

2.85

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

1.0

Polar Surface Area

9.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	5331-32-8
NORMAN SUSDAT
PubChem	95330
ChemSpider	86027.0

Resources

Reference

CAS NUMBER

5331-32-8

NORMAN SUSDAT

PubChem

95330

ChemSpider

86027.0


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(1R,2R,4R)-2-METHOXY-1,7,7-TRIMETHYLBICYCLO[2.2.1]HEPTANE -REL-

Structure

Physicochemical Descriptors

Cross References