EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6MJH7893J2
EPA CompTox	DTXSID8047210

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6MJH7893J2

EPA CompTox

DTXSID8047210


InChI Key	CBLVUXPPNHUKDE-QBFSEMIESA-N
Smiles	CCCC(NOCC=C)=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O
InChI	InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,18H,2,6,8-10H2,1,3-5H3/b13-11-

InChI Key

CBLVUXPPNHUKDE-QBFSEMIESA-N

Smiles

CCCC(NOCC=C)=C1/C(=O)CC(C)(C)C(C(=O)OC)C1=O

InChI

InChI=1S/C17H25NO5/c1-6-8-11(18-23-9-7-2)13-12(19)10-17(3,4)14(15(13)20)16(21)22-5/h7,14,18H,2,6,8-10H2,1,3-5H3/b13-11-

Property Name	Value
Molecular Formula	C17H25N1O5
Molecular Weight	323.17
AlogP	2.11
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	81.7
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C17H25N1O5

Molecular Weight

323.17

AlogP

2.11

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

81.7

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	55634-91-8
NORMAN SUSDAT
FDA SRS	6MJH7893J2
PubChem	3034433
ChemSpider	2298884.0

Resources

Reference

CAS NUMBER

55634-91-8

NORMAN SUSDAT

FDA SRS

6MJH7893J2

PubChem

3034433

ChemSpider

2298884.0

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

ALLOXYDIM

Structure

Physicochemical Descriptors

Cross References