EcoDrugPlus


Keyword(s):	Food Contact Chemicals
Molecule Category	Free-form
UNII	04Z20NMK31
EPA CompTox	DTXSID5024392

Keyword(s):

Food Contact Chemicals

Molecule Category

Free-form

UNII

04Z20NMK31

EPA CompTox

DTXSID5024392


InChI Key	QCXJEYYXVJIFCE-UHFFFAOYSA-N
Smiles	CC(=O)Nc1ccc(cc1)C(O)=O
InChI	InChI=1S/C9H9NO3/c1-6(11)10-8-4-2-7(3-5-8)9(12)13/h2-5H,1H3,(H,10,11)(H,12,13)

InChI Key

QCXJEYYXVJIFCE-UHFFFAOYSA-N

Smiles

CC(=O)Nc1ccc(cc1)C(O)=O

InChI

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

Property Name	Value
Molecular Formula	C9H9N1O3
Molecular Weight	179.06
AlogP	1.99
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	2.0
Polar Surface Area	69.89
Heavy Atoms	13.0

Property Name

Value

Molecular Formula

C9H9N1O3

Molecular Weight

179.06

AlogP

1.99

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

2.0

Polar Surface Area

69.89

Heavy Atoms

13.0

Resources	Reference
CAS NUMBER	556-08-1
NORMAN SUSDAT
FDA SRS	04Z20NMK31
PubChem	19266
ChemSpider	18177.0

Resources

Reference

CAS NUMBER

556-08-1

NORMAN SUSDAT

FDA SRS

04Z20NMK31

PubChem

19266

ChemSpider

18177.0

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

4-ACETAMIDOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References