EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	623T25PB6H
EPA CompTox	DTXSID20193827

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

623T25PB6H

EPA CompTox

DTXSID20193827


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	VLOIVYPDUSVCLZ-UHFFFAOYSA-N
Smiles	NCc1ccccc1CC(=O)O
InChI	InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)

InChI Key

VLOIVYPDUSVCLZ-UHFFFAOYSA-N

Smiles

NCc1ccccc1CC(=O)O

InChI

InChI=1S/C9H11NO2/c10-6-8-4-2-1-3-7(8)5-9(11)12/h1-4H,5-6,10H2,(H,11,12)

Property Name	Value
Molecular Formula	C9H11N1O2
Molecular Weight	165.08
AlogP	0.77
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	63.32
Molecular species	None
Aromatic Rings	1.0
Heavy Atoms	12.0

Property Name

Value

Molecular Formula

C9H11N1O2

Molecular Weight

165.08

AlogP

0.77

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

63.32

Molecular species

None

Aromatic Rings

1.0

Heavy Atoms

12.0

Resources	Reference
CAS NUMBER	40851-65-8
NORMAN SUSDAT
FDA SRS	623T25PB6H
PubChem	1514158
ChemSpider	1246007.0

Resources

Reference

CAS NUMBER

40851-65-8

NORMAN SUSDAT

FDA SRS

623T25PB6H

PubChem

1514158

ChemSpider

1246007.0


PREMIER has received funding from the 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 this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the 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 this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

(2-(AMINOMETHYL)PHENYL)ACETIC ACID

Structure

Physicochemical Descriptors

Cross References