EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	H7GC6FKK49
EPA CompTox	DTXSID70182387

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

H7GC6FKK49

EPA CompTox

DTXSID70182387


InChI Key	FZLZGULUHIGIOT-UHFFFAOYSA-N
Smiles	CN(C)CCOC(=O)c1ccc(NC(=O)C)cc1
InChI	InChI=1S/C13H18N2O3/c1-10(16)14-12-6-4-11(5-7-12)13(17)18-9-8-15(2)3/h4-7H,8-9H2,1-3H3,(H,14,16)

InChI Key

FZLZGULUHIGIOT-UHFFFAOYSA-N

Smiles

CN(C)CCOC(=O)c1ccc(NC(=O)C)cc1

InChI

InChI=1S/C13H18N2O3/c1-10(16)14-12-6-4-11(5-7-12)13(17)18-9-8-15(2)3/h4-7H,8-9H2,1-3H3,(H,14,16)

Property Name	Value
Molecular Formula	C13H18N2O3
Molecular Weight	250.13
AlogP	2.01
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	62.13
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C13H18N2O3

Molecular Weight

250.13

AlogP

2.01

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

62.13

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	2811-31-6
NORMAN SUSDAT
FDA SRS	H7GC6FKK49
PubChem	76053
ChemSpider	68546.0

Resources

Reference

CAS NUMBER

2811-31-6

NORMAN SUSDAT

FDA SRS

H7GC6FKK49

PubChem

76053

ChemSpider

68546.0

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

2-(DIMETHYLAMINO)ETHYL 4-(ACETYLAMINO)BENZOATE

Structure

Physicochemical Descriptors

Cross References