EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	WG7T74H5V4
EPA CompTox	DTXSID30221569

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

WG7T74H5V4

EPA CompTox

DTXSID30221569


InChI Key	RSVIEXUVWMYRGB-UHFFFAOYSA-N
Smiles	CCCCc1ccccc1[N+](=O)[O-]
InChI	InChI=1S/C10H13NO2/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3

InChI Key

RSVIEXUVWMYRGB-UHFFFAOYSA-N

Smiles

CCCCc1ccccc1[N+](=O)[O-]

InChI

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

Property Name	Value
Molecular Formula	C10H13N1O2
Molecular Weight	179.09
AlogP	2.94
Hydrogen Bond Acceptor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	43.14
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1O2

Molecular Weight

179.09

AlogP

2.94

Hydrogen Bond Acceptor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

43.14

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7137-55-5
NORMAN SUSDAT
FDA SRS	WG7T74H5V4
PubChem	81555
ChemSpider	239327.0

Resources

Reference

CAS NUMBER

7137-55-5

NORMAN SUSDAT

FDA SRS

WG7T74H5V4

PubChem

81555

ChemSpider

239327.0

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-BUTYL-2-NITROBENZENE

Structure

Physicochemical Descriptors

Cross References