EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HN7XR99LDF
EPA CompTox	DTXSID40216608

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HN7XR99LDF

EPA CompTox

DTXSID40216608


InChI Key	OSWNOVFZARRSKM-UHFFFAOYSA-N
Smiles	OC(=O)CCn1ccc2c1cccc2
InChI	InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)

InChI Key

OSWNOVFZARRSKM-UHFFFAOYSA-N

Smiles

OC(=O)CCn1ccc2c1cccc2

InChI

InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)

Property Name	Value
Molecular Formula	C11H11N1O2
Molecular Weight	189.08
AlogP	2.12
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	42.23
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C11H11N1O2

Molecular Weight

189.08

AlogP

2.12

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

42.23

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	6639-06-1
NORMAN SUSDAT
FDA SRS	HN7XR99LDF
PubChem	81139
ChemSpider	73205.0

Resources

Reference

CAS NUMBER

6639-06-1

NORMAN SUSDAT

FDA SRS

HN7XR99LDF

PubChem

81139

ChemSpider

73205.0

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

1H-INDOLE-1-PROPIONIC ACID

Structure

Physicochemical Descriptors

Cross References