EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90887403

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90887403


InChI Key	XOLORNDFLIOCMW-UHFFFAOYSA-N
Smiles	O=[N+]([O-])C1=CC=CC(=C1)C(C)CC
InChI	InChI=1/C10H13NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h4-8H,3H2,1-2H3

InChI Key

XOLORNDFLIOCMW-UHFFFAOYSA-N

Smiles

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

InChI

InChI=1/C10H13NO2/c1-3-8(2)9-5-4-6-10(7-9)11(12)13/h4-8H,3H2,1-2H3

Property Name	Value
Molecular Formula	C10H14NO2
Molecular Weight	179.09
AlogP	3.11
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	43.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H14NO2

Molecular Weight

179.09

AlogP

3.11

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

43.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	68459-81-4
NORMAN SUSDAT
PubChem	109353

Resources

Reference

CAS NUMBER

68459-81-4

NORMAN SUSDAT

PubChem

109353

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-SEC-BUTYL-3-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References