EcoDrugPlus


Keyword(s):	Drinking Water Chemicals
Molecule Category	Free-form
UNII	FR9Y346WPB
EPA CompTox	DTXSID4041232

Keyword(s):

Drinking Water Chemicals

Molecule Category

Free-form

UNII

FR9Y346WPB

EPA CompTox

DTXSID4041232


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


InChI Key	VUMCUSHVMYIRMB-UHFFFAOYSA-N
Smiles	CC(C)c1cc(cc(c1)C(C)C)C(C)C
InChI	InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3

InChI Key

VUMCUSHVMYIRMB-UHFFFAOYSA-N

Smiles

CC(C)c1cc(cc(c1)C(C)C)C(C)C

InChI

InChI=1S/C15H24/c1-10(2)13-7-14(11(3)4)9-15(8-13)12(5)6/h7-12H,1-6H3

Property Name	Value
Molecular Formula	C15H24
Molecular Weight	204.19
AlogP	5.06
Hydrogen Bond Acceptor	0.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	3.0
Polar Surface Area	0.0
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C15H24

Molecular Weight

204.19

AlogP

5.06

Hydrogen Bond Acceptor

0.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

3.0

Polar Surface Area

0.0

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	717-74-8
NORMAN SUSDAT
FDA SRS	FR9Y346WPB
PubChem	12860
ChemSpider	12329.0

Resources

Reference

CAS NUMBER

717-74-8

NORMAN SUSDAT

FDA SRS

FR9Y346WPB

PubChem

12860

ChemSpider

12329.0


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).

1,3,5-TRIISOPROPYLBENZENE

Structure

Physicochemical Descriptors

Cross References