EcoDrugPlus


Keyword(s):	Indoor Environment Substances
Molecule Category	Free-form
UNII	496N9P3MZS
EPA CompTox	DTXSID9046108

Keyword(s):

Indoor Environment Substances

Molecule Category

Free-form

UNII

496N9P3MZS

EPA CompTox

DTXSID9046108


InChI Key	JZWFDVDETGFGFC-UHFFFAOYSA-N
Smiles	CC(=O)Oc1c(cccc1)C(=O)N
InChI	InChI=1S/C9H9NO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3,(H2,10,12)

InChI Key

JZWFDVDETGFGFC-UHFFFAOYSA-N

Smiles

CC(=O)Oc1c(cccc1)C(=O)N

InChI

InChI=1S/C9H9NO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3,(H2,10,12)

Property Name	Value
Molecular Formula	C9H9N1O3
Molecular Weight	179.06
AlogP	1.5
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	70.38
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N1O3

Molecular Weight

179.06

AlogP

1.5

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

70.38

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	5663-71-8
NORMAN SUSDAT
FDA SRS	496N9P3MZS
PubChem	10252
ChemSpider	72046.0

Resources

Reference

CAS NUMBER

5663-71-8

NORMAN SUSDAT

FDA SRS

496N9P3MZS

PubChem

10252

ChemSpider

72046.0

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

ACETYLSALICYLAMIDE

Structure

Physicochemical Descriptors

Cross References