EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9EFL6RN8S7
EPA CompTox	DTXSID40183947

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9EFL6RN8S7

EPA CompTox

DTXSID40183947


InChI Key	VXZHOWCMXKLZNY-UHFFFAOYSA-N
Smiles	[O-][N+](=O)c1c2CCCCc2ccc1
InChI	InChI=1S/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2

InChI Key

VXZHOWCMXKLZNY-UHFFFAOYSA-N

Smiles

[O-][N+](=O)c1c2CCCCc2ccc1

InChI

InChI=1S/C10H11NO2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h3,5,7H,1-2,4,6H2

Property Name	Value
Molecular Formula	C10H11N1O2
Molecular Weight	177.08
AlogP	2.47
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	43.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H11N1O2

Molecular Weight

177.08

AlogP

2.47

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

43.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	29809-14-1
NORMAN SUSDAT
FDA SRS	9EFL6RN8S7
PubChem	93130
ChemSpider	84076.0

Resources

Reference

CAS NUMBER

29809-14-1

NORMAN SUSDAT

FDA SRS

9EFL6RN8S7

PubChem

93130

ChemSpider

84076.0

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

1,2,3,4-TETRAHYDRO-5-NITRONAPHTHALENE

Structure

Physicochemical Descriptors

Cross References