EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	HYF8EGU34X
EPA CompTox	DTXSID50197934

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

HYF8EGU34X

EPA CompTox

DTXSID50197934


InChI Key	RROCMBLJWURHGZ-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)c1ccc(N)cc1
InChI	InChI=1S/C13H19NO3/c1-2-3-8-16-9-10-17-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3

InChI Key

RROCMBLJWURHGZ-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)c1ccc(N)cc1

InChI

InChI=1S/C13H19NO3/c1-2-3-8-16-9-10-17-13(15)11-4-6-12(14)7-5-11/h4-7H,2-3,8-10,14H2,1H3

Property Name	Value
Molecular Formula	C13H19N1O3
Molecular Weight	237.14
AlogP	2.24
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	61.55
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C13H19N1O3

Molecular Weight

237.14

AlogP

2.24

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

61.55

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	49610-67-5
NORMAN SUSDAT
FDA SRS	HYF8EGU34X
PubChem	3016481
ChemSpider	2284421.0

Resources

Reference

CAS NUMBER

49610-67-5

NORMAN SUSDAT

FDA SRS

HYF8EGU34X

PubChem

3016481

ChemSpider

2284421.0

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-BUTOXYETHYL 4-AMINOBENZOATE

Structure

Physicochemical Descriptors

Cross References