EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
EPA CompTox	DTXSID60469033

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

EPA CompTox

DTXSID60469033


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


InChI Key	ZZRFDLHBMBHJTI-UHFFFAOYSA-N
Smiles	CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1
InChI	InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3

InChI Key

ZZRFDLHBMBHJTI-UHFFFAOYSA-N

Smiles

CC1(C)OB(OC1(C)C)c1ccnn1C1CCCCO1

InChI

InChI=1S/C14H23BN2O3/c1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12/h8-9,12H,5-7,10H2,1-4H3

Property Name	Value
Molecular Formula	C14H23B1N2O3
Molecular Weight	278.18
AlogP	1.88
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	2.0
Polar Surface Area	45.51
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H23B1N2O3

Molecular Weight

278.18

AlogP

1.88

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

2.0

Polar Surface Area

45.51

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	903550-26-5
NORMAN SUSDAT
PubChem	11587208
ChemSpider	9761972.0

Resources

Reference

CAS NUMBER

903550-26-5

NORMAN SUSDAT

PubChem

11587208

ChemSpider

9761972.0


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-(OXAN-2-YL)-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-1H-PYRAZOLE

Structure

Physicochemical Descriptors

Cross References