EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9Q27ZA5M8G
EPA CompTox	DTXSID0075027

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9Q27ZA5M8G

EPA CompTox

DTXSID0075027


InChI Key	UMWKZHPREXJQGR-XOSAIJSUSA-N
Smiles	CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChI	InChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-15(22)18(2)11-13(20)16(23)17(24)14(21)12-19/h13-14,16-17,19-21,23-24H,3-12H2,1-2H3/t13-,14+,16+,17+/m0/s1

InChI Key

UMWKZHPREXJQGR-XOSAIJSUSA-N

Smiles

CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO

InChI

InChI=1S/C17H35NO6/c1-3-4-5-6-7-8-9-10-15(22)18(2)11-13(20)16(23)17(24)14(21)12-19/h13-14,16-17,19-21,23-24H,3-12H2,1-2H3/t13-,14+,16+,17+/m0/s1

Property Name	Value
Molecular Formula	C17H35N1O6
Molecular Weight	349.25
AlogP	0.02
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	14.0
Polar Surface Area	121.46
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C17H35N1O6

Molecular Weight

349.25

AlogP

0.02

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

14.0

Polar Surface Area

121.46

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	85261-20-7
NORMAN SUSDAT
FDA SRS	9Q27ZA5M8G
PubChem	174432
ChemSpider	152139.0

Resources

Reference

CAS NUMBER

85261-20-7

NORMAN SUSDAT

FDA SRS

9Q27ZA5M8G

PubChem

174432

ChemSpider

152139.0

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...

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

Last update: Monday, 3 November 2025

N-OXODECYL MEGLUMINE

Structure

Physicochemical Descriptors

Cross References