EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GQ46UP59Q3
EPA CompTox	DTXSID8074601

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GQ46UP59Q3

EPA CompTox

DTXSID8074601


InChI Key	XXHAVEZHZLGQOE-UHFFFAOYSA-N
Smiles	CCCCc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]
InChI	InChI=1S/C12H16N2O3/c1-3-4-5-10-6-7-11(13-9(2)15)12(8-10)14(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)

InChI Key

XXHAVEZHZLGQOE-UHFFFAOYSA-N

Smiles

CCCCc1cc(c(NC(=O)C)cc1)[N+](=O)[O-]

InChI

InChI=1S/C12H16N2O3/c1-3-4-5-10-6-7-11(13-9(2)15)12(8-10)14(16)17/h6-8H,3-5H2,1-2H3,(H,13,15)

Property Name	Value
Molecular Formula	C12H16N2O3
Molecular Weight	236.12
AlogP	3.55
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	75.73
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C12H16N2O3

Molecular Weight

236.12

AlogP

3.55

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

75.73

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	3663-21-6
NORMAN SUSDAT
FDA SRS	GQ46UP59Q3
PubChem	77228
ChemSpider	69655.0

Resources

Reference

CAS NUMBER

3663-21-6

NORMAN SUSDAT

FDA SRS

GQ46UP59Q3

PubChem

77228

ChemSpider

69655.0

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

ACETAMIDE, N-(4-BUTYL-2-NITROPHENYL)-

Structure

Physicochemical Descriptors

Cross References