EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	I7C1010RKE
EPA CompTox	DTXSID90198167

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

I7C1010RKE

EPA CompTox

DTXSID90198167


InChI Key	YBTVSGCNBZPRBD-UHFFFAOYSA-N
Smiles	CC(=O)NC1=CC(=C(C=C1)C(=O)O)O
InChI	InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)

InChI Key

YBTVSGCNBZPRBD-UHFFFAOYSA-N

Smiles

CC(=O)NC1=CC(=C(C=C1)C(=O)O)O

InChI

InChI=1S/C9H9NO4/c1-5(11)10-6-2-3-7(9(13)14)8(12)4-6/h2-4,12H,1H3,(H,10,11)(H,13,14)

Property Name	Value
Molecular Formula	C9H9N1O4
Molecular Weight	195.05
AlogP	1.7
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	90.12
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C9H9N1O4

Molecular Weight

195.05

AlogP

1.7

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

90.12

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	50-86-2
NORMAN SUSDAT
FDA SRS	I7C1010RKE
PubChem	65509
ChemSpider	58955.0

Resources

Reference

CAS NUMBER

50-86-2

NORMAN SUSDAT

FDA SRS

I7C1010RKE

PubChem

65509

ChemSpider

58955.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

4-ACETAMIDOSALICYLIC ACID

Structure

Physicochemical Descriptors

Cross References