EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID8057980

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID8057980


InChI Key	YABFPHSQTSFWQB-UHFFFAOYSA-N
Smiles	C[Si](C)(C)CC(O)(CN1C=NC=N1)C1=CC=C(F)C=C1
InChI	InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3

InChI Key

YABFPHSQTSFWQB-UHFFFAOYSA-N

Smiles

C[Si](C)(C)CC(O)(CN1C=NC=N1)C1=CC=C(F)C=C1

InChI

InChI=1S/C14H20FN3OSi/c1-20(2,3)9-14(19,8-18-11-16-10-17-18)12-4-6-13(15)7-5-12/h4-7,10-11,19H,8-9H2,1-3H3

Property Name	Value
Molecular Formula	C14H20FN3OSi
Molecular Weight	293.14
AlogP	2.64
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	50.94
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C14H20FN3OSi

Molecular Weight

293.14

AlogP

2.64

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

50.94

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	149508-90-7
NORMAN SUSDAT
PubChem	10085783
ChemSpider	8261320.0

Resources

Reference

CAS NUMBER

149508-90-7

NORMAN SUSDAT

PubChem

10085783

ChemSpider

8261320.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

SIMECONAZOLE (I)

Structure

Physicochemical Descriptors

Cross References