EcoDrugPlus


Keyword(s):	Food Contact Chemicals ; Drinking Water Chemicals
Molecule Category	Free-form
UNII	TL2TJE8QTX
EPA CompTox	DTXSID6024466

Keyword(s):

Food Contact Chemicals ; Drinking Water Chemicals

Molecule Category

Free-form

UNII

TL2TJE8QTX

EPA CompTox

DTXSID6024466


InChI Key	ALYNCZNDIQEVRV-UHFFFAOYSA-N
Smiles	Nc1ccc(cc1)C(O)=O
InChI	InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

InChI Key

ALYNCZNDIQEVRV-UHFFFAOYSA-N

Smiles

Nc1ccc(cc1)C(O)=O

InChI

InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

Property Name	Value
Molecular Formula	C7H7N1O2
Molecular Weight	137.05
AlogP	0.97
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	1.0
Polar Surface Area	63.32
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C7H7N1O2

Molecular Weight

137.05

AlogP

0.97

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

1.0

Polar Surface Area

63.32

Heavy Atoms

10.0

Resources	Reference
CAS NUMBER	150-13-0
NORMAN SUSDAT
FDA SRS	TL2TJE8QTX
PubChem	978
ChemSpider	953.0

Resources

Reference

CAS NUMBER

150-13-0

NORMAN SUSDAT

FDA SRS

TL2TJE8QTX

PubChem

978

ChemSpider

953.0

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-AMINOBENZOIC ACID

Structure

Physicochemical Descriptors

Cross References