EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	4NSH6FFF2H
EPA CompTox	DTXSID3068047

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

4NSH6FFF2H

EPA CompTox

DTXSID3068047


InChI Key	CXVOIIMJZFREMM-UHFFFAOYSA-N
Smiles	CCCCCCCCOc1c(cccc1)[N+](=O)[O-]
InChI	InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3

InChI Key

CXVOIIMJZFREMM-UHFFFAOYSA-N

Smiles

CCCCCCCCOc1c(cccc1)[N+](=O)[O-]

InChI

InChI=1S/C14H21NO3/c1-2-3-4-5-6-9-12-18-14-11-8-7-10-13(14)15(16)17/h7-8,10-11H,2-6,9,12H2,1H3

Property Name	Value
Molecular Formula	C14H21N1O3
Molecular Weight	251.15
AlogP	4.33
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	52.37
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H21N1O3

Molecular Weight

251.15

AlogP

4.33

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

52.37

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	37682-29-4
NORMAN SUSDAT
FDA SRS	4NSH6FFF2H
PubChem	169952
ChemSpider	148623.0

Resources

Reference

CAS NUMBER

37682-29-4

NORMAN SUSDAT

FDA SRS

4NSH6FFF2H

PubChem

169952

ChemSpider

148623.0

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

OCTYL O-NITROPHENYL ETHER

Structure

Physicochemical Descriptors

Cross References