EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	6IHW4TX869
EPA CompTox	DTXSID30860412

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

6IHW4TX869

EPA CompTox

DTXSID30860412


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


InChI Key	KHQDWCKZXLWDNM-KPKJPENVSA-N
Smiles	CC\C(CO)=C/CC1CC=C(C)C1(C)C
InChI	InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+

InChI Key

KHQDWCKZXLWDNM-KPKJPENVSA-N

Smiles

CC\C(CO)=C/CC1CC=C(C)C1(C)C

InChI

InChI=1S/C14H24O/c1-5-12(10-15)7-9-13-8-6-11(2)14(13,3)4/h6-7,13,15H,5,8-10H2,1-4H3/b12-7+

Property Name	Value
Molecular Formula	C14H24O1
Molecular Weight	208.18
AlogP	3.7
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	20.23
Molecular species	None
Aromatic Rings	0.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C14H24O1

Molecular Weight

208.18

AlogP

3.7

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

20.23

Molecular species

None

Aromatic Rings

0.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	106185-75-5
NORMAN SUSDAT
FDA SRS	6IHW4TX869
PubChem	6438196
ChemSpider	4942687.0

Resources

Reference

CAS NUMBER

106185-75-5

NORMAN SUSDAT

FDA SRS

6IHW4TX869

PubChem

6438196

ChemSpider

4942687.0


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).

(2E)-2-ETHYL-4-(2,2,3-TRIMETHYL-3-CYCLOPENTEN-1-YL)-2-BUTEN-1-OL

Structure

Physicochemical Descriptors

Cross References