EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JC2L3FG3VE
EPA CompTox	DTXSID10187715

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JC2L3FG3VE

EPA CompTox

DTXSID10187715


InChI Key	RSMPEQBSFXBQMJ-UHFFFAOYSA-N
Smiles	CCCCOc1ccc(CC(=O)N)cc1
InChI	InChI=1S/C12H17NO2/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)

InChI Key

RSMPEQBSFXBQMJ-UHFFFAOYSA-N

Smiles

CCCCOc1ccc(CC(=O)N)cc1

InChI

InChI=1S/C12H17NO2/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)

Property Name	Value
Molecular Formula	C12H17N1O2
Molecular Weight	207.13
AlogP	2.94
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	53.31
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H17N1O2

Molecular Weight

207.13

AlogP

2.94

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

53.31

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	3413-59-0
NORMAN SUSDAT
FDA SRS	JC2L3FG3VE
PubChem	76952
ChemSpider	69402.0

Resources

Reference

CAS NUMBER

3413-59-0

NORMAN SUSDAT

FDA SRS

JC2L3FG3VE

PubChem

76952

ChemSpider

69402.0

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-BUTOXYPHENYLACETAMIDE

Structure

Physicochemical Descriptors

Cross References