EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID90420899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID90420899


InChI Key	RYEJORVMPOOLGZ-UHFFFAOYSA-N
Smiles	CC(C)(Oc1ccc(CCN)cc1)C(O)=O
InChI	InChI=1S/C12H17NO3/c1-12(2,11(14)15)16-10-5-3-9(4-6-10)7-8-13/h3-6H,7-8,13H2,1-2H3,(H,14,15)

InChI Key

RYEJORVMPOOLGZ-UHFFFAOYSA-N

Smiles

CC(C)(Oc1ccc(CCN)cc1)C(O)=O

InChI

InChI=1S/C12H17NO3/c1-12(2,11(14)15)16-10-5-3-9(4-6-10)7-8-13/h3-6H,7-8,13H2,1-2H3,(H,14,15)

Property Name	Value
Molecular Formula	C12H17N1O3
Molecular Weight	223.12
AlogP	1.43
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	72.55
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17N1O3

Molecular Weight

223.12

AlogP

1.43

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

72.55

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	55458-78-1
NORMAN SUSDAT
PubChem	5745124
ChemSpider	4676453.0

Resources

Reference

CAS NUMBER

55458-78-1

NORMAN SUSDAT

PubChem

5745124

ChemSpider

4676453.0

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...

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Last update: Monday, 3 November 2025

PROPANOIC ACID, 2-[4-(2-AMINOETHYL)PHENOXY]-2-METHYL-

Structure

Physicochemical Descriptors

Cross References