EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8W7XWW74HS
EPA CompTox	DTXSID80225597

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8W7XWW74HS

EPA CompTox

DTXSID80225597


InChI Key	IJIQGUFVADZGKO-UHFFFAOYSA-N
Smiles	CCCNC(=O)c1c(O)cccc1
InChI	InChI=1S/C10H13NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3,(H,11,13)

InChI Key

IJIQGUFVADZGKO-UHFFFAOYSA-N

Smiles

CCCNC(=O)c1c(O)cccc1

InChI

InChI=1S/C10H13NO2/c1-2-7-11-10(13)8-5-3-4-6-9(8)12/h3-6,12H,2,7H2,1H3,(H,11,13)

Property Name	Value
Molecular Formula	C10H13N1O2
Molecular Weight	179.09
AlogP	2.11
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	52.82
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C10H13N1O2

Molecular Weight

179.09

AlogP

2.11

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

52.82

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	7461-94-1
NORMAN SUSDAT
FDA SRS	8W7XWW74HS
PubChem	81966
ChemSpider	39233.0

Resources

Reference

CAS NUMBER

7461-94-1

NORMAN SUSDAT

FDA SRS

8W7XWW74HS

PubChem

81966

ChemSpider

39233.0

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

N-PROPYLSALICYLAMIDE

Structure

Physicochemical Descriptors

Cross References