EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	2QS5HKY9SP
EPA CompTox	DTXSID10204572

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

2QS5HKY9SP

EPA CompTox

DTXSID10204572


InChI Key	WQMLUHZFRFCQDB-UHFFFAOYSA-N
Smiles	OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]
InChI	InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)

InChI Key

WQMLUHZFRFCQDB-UHFFFAOYSA-N

Smiles

OC(=O)CCCc1ccc(cc1)[N+](=O)[O-]

InChI

InChI=1S/C10H11NO4/c12-10(13)3-1-2-8-4-6-9(7-5-8)11(14)15/h4-7H,1-3H2,(H,12,13)

Property Name	Value
Molecular Formula	C10H11N1O4
Molecular Weight	209.07
AlogP	2.0
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	80.44
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C10H11N1O4

Molecular Weight

209.07

AlogP

2.0

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

80.44

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	5600-62-4
NORMAN SUSDAT
FDA SRS	2QS5HKY9SP
PubChem	79711
ChemSpider	72010.0

Resources

Reference

CAS NUMBER

5600-62-4

NORMAN SUSDAT

FDA SRS

2QS5HKY9SP

PubChem

79711

ChemSpider

72010.0

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, 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-(4-NITROPHENYL)BUTYRIC ACID

Structure

Physicochemical Descriptors

Cross References