EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8RGX6SQE9N
EPA CompTox	DTXSID30195978

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8RGX6SQE9N

EPA CompTox

DTXSID30195978


InChI Key	WNAJXPYVTFYEST-UHFFFAOYSA-N
Smiles	Cc1c(N)c(ccc1)C(=O)O
InChI	InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

InChI Key

WNAJXPYVTFYEST-UHFFFAOYSA-N

Smiles

Cc1c(N)c(ccc1)C(=O)O

InChI

InChI=1S/C8H9NO2/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4H,9H2,1H3,(H,10,11)

Property Name	Value
Molecular Formula	C8H9N1O2
Molecular Weight	151.06
AlogP	1.28
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C8H9N1O2

Molecular Weight

151.06

AlogP

1.28

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

63.32

Heavy Atoms

11.0

Resources	Reference
CAS NUMBER	4389-45-1
NORMAN SUSDAT
FDA SRS	8RGX6SQE9N
PubChem	78101
ChemSpider	70478.0

Resources

Reference

CAS NUMBER

4389-45-1

NORMAN SUSDAT

FDA SRS

8RGX6SQE9N

PubChem

78101

ChemSpider

70478.0

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

2-AMINO-3-METHYLBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References