EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID3069435

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID3069435


InChI Key	NMWDYCNYWCIATE-UHFFFAOYSA-N
Smiles	O=C(NCCC[Si](OCC)(OCC)OCC)C1=CC=C(C=C1)[N+](=O)[O-]
InChI	InChI=1/C16H26N2O6Si/c1-4-22-25(23-5-2,24-6-3)13-7-12-17-16(19)14-8-10-15(11-9-14)18(20)21/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)

InChI Key

NMWDYCNYWCIATE-UHFFFAOYSA-N

Smiles

O=C(NCCC[Si](OCC)(OCC)OCC)C1=CC=C(C=C1)[N+](=O)[O-]

InChI

InChI=1/C16H26N2O6Si/c1-4-22-25(23-5-2,24-6-3)13-7-12-17-16(19)14-8-10-15(11-9-14)18(20)21/h8-11H,4-7,12-13H2,1-3H3,(H,17,19)

Property Name	Value
Molecular Formula	C16H27N2O6Si
Molecular Weight	370.16
AlogP	2.76
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	12.0
Polar Surface Area	99.93
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H27N2O6Si

Molecular Weight

370.16

AlogP

2.76

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

12.0

Polar Surface Area

99.93

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	60871-86-5
NORMAN SUSDAT
PubChem	109028

Resources

Reference

CAS NUMBER

60871-86-5

NORMAN SUSDAT

PubChem

109028

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

4-NITRO-N-[3-(TRIETHOXYSILYL)PROPYL]BENZAMIDE

Structure

Physicochemical Descriptors

Cross References