EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	8ZCA2I2L11
EPA CompTox	DTXSID3023138

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

8ZCA2I2L11

EPA CompTox

DTXSID3023138


InChI Key	WDKXLLJDNUBYCY-UHFFFAOYSA-N
Smiles	CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1
InChI	InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

InChI Key

WDKXLLJDNUBYCY-UHFFFAOYSA-N

Smiles

CNCCc1ccc(OC(=O)C(C)C)c(OC(=O)C(C)C)c1

InChI

InChI=1S/C17H25NO4/c1-11(2)16(19)21-14-7-6-13(8-9-18-5)10-15(14)22-17(20)12(3)4/h6-7,10-12,18H,8-9H2,1-5H3

Property Name	Value
Molecular Formula	C17H25N1O4
Molecular Weight	307.18
AlogP	2.57
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	64.63
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H25N1O4

Molecular Weight

307.18

AlogP

2.57

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

64.63

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	66195-31-1
NORMAN SUSDAT
FDA SRS	8ZCA2I2L11
PubChem	68555
ChemSpider	61829.0

Resources

Reference

CAS NUMBER

66195-31-1

NORMAN SUSDAT

FDA SRS

8ZCA2I2L11

PubChem

68555

ChemSpider

61829.0

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

IBOPAMINE

Structure

Physicochemical Descriptors

Cross References