EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	5CHW4JMR82
EPA CompTox	DTXSID3057800

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

5CHW4JMR82

EPA CompTox

DTXSID3057800


InChI Key	QTGAJCQTLIRCFL-UHFFFAOYSA-N
Smiles	CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C
InChI	InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

InChI Key

QTGAJCQTLIRCFL-UHFFFAOYSA-N

Smiles

CCN(CC)CC(=O)OC1=CC=C(C=C1)NC(=O)C

InChI

InChI=1S/C14H20N2O3/c1-4-16(5-2)10-14(18)19-13-8-6-12(7-9-13)15-11(3)17/h6-9H,4-5,10H2,1-3H3,(H,15,17)

Property Name	Value
Molecular Formula	C14H20N2O3
Molecular Weight	264.15
AlogP	2.54
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	62.13
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C14H20N2O3

Molecular Weight

264.15

AlogP

2.54

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

62.13

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	66532-85-2
NORMAN SUSDAT
FDA SRS	5CHW4JMR82
PubChem	68865
ChemSpider	62097.0

Resources

Reference

CAS NUMBER

66532-85-2

NORMAN SUSDAT

FDA SRS

5CHW4JMR82

PubChem

68865

ChemSpider

62097.0

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

PROPACETAMOL

Structure

Physicochemical Descriptors

Cross References