EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CB9VB3OLM0
EPA CompTox	DTXSID70858176

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CB9VB3OLM0

EPA CompTox

DTXSID70858176


InChI Key	SAWAIULJDYFLPD-XRPMQRQJSA-O
Smiles	CN1CCCC1c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O
InChI	InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15?/m0/s1

InChI Key

SAWAIULJDYFLPD-XRPMQRQJSA-O

Smiles

CN1CCCC1c1ccc[n+](c1)C1[C@@H]([C@H]([C@@H]([C@@H](C(=O)O)O1)O)O)O

InChI

InChI=1S/C16H22N2O6/c1-17-6-3-5-10(17)9-4-2-7-18(8-9)15-13(21)11(19)12(20)14(24-15)16(22)23/h2,4,7-8,10-15,19-21H,3,5-6H2,1H3/p+1/t10?,11-,12-,13+,14-,15?/m0/s1

Property Name	Value
Molecular Weight	339.16
AlogP	-1.19
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	3.0
Polar Surface Area	114.34
Heavy Atoms	24.0

Property Name

Value

Molecular Weight

339.16

AlogP

-1.19

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

3.0

Polar Surface Area

114.34

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	153536-53-9
NORMAN SUSDAT
FDA SRS	CB9VB3OLM0
PubChem	154699943

Resources

Reference

CAS NUMBER

153536-53-9

NORMAN SUSDAT

FDA SRS

CB9VB3OLM0

PubChem

154699943

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, 23^rd March 2026

NICOTINE N-GLUCURONIDE

Structure

Physicochemical Descriptors

Cross References