EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins ; Human Metabolites
Molecule Category	Free-form
UNII	AFN153A7SU
EPA CompTox	DTXSID1041184

Keyword(s):

Drinking Water Chemicals ; Natural Toxins ; Human Metabolites

Molecule Category

Free-form

UNII

AFN153A7SU

EPA CompTox

DTXSID1041184


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


InChI Key	WTARULDDTDQWMU-IUCAKERBSA-N
Smiles	CC1(C)[C@@H]2C[C@H]1C(=C)CC2
InChI	InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

InChI Key

WTARULDDTDQWMU-IUCAKERBSA-N

Smiles

CC1(C)[C@@H]2C[C@H]1C(=C)CC2

InChI

InChI=1S/C10H16/c1-7-4-5-8-6-9(7)10(8,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9-/m0/s1

Property Name	Value
Molecular Formula	C10H16
Molecular Weight	136.13
AlogP	3.0
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	0.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C10H16

Molecular Weight

136.13

AlogP

3.0

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

0.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	18172-67-3
NORMAN SUSDAT
FDA SRS	AFN153A7SU
PubChem	440967
ChemSpider	389794.0

Resources

Reference

CAS NUMBER

18172-67-3

NORMAN SUSDAT

FDA SRS

AFN153A7SU

PubChem

440967

ChemSpider

389794.0


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).

(-)-BETA-PINENE

Structure

Physicochemical Descriptors

Cross References