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


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
Number of Rotational Bond	2.0
Polar Surface Area	45.51
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H23B1N2O3

Molecular Weight

278.18

AlogP

1.88

Hydrogen Bond Acceptor

5.0

Number of Rotational Bond

2.0

Polar Surface Area

45.51

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

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

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

Structure

Physicochemical Descriptors

Cross References