EcoDrugPlus


Keyword(s):	Natural Toxins ; Drinking Water Chemicals
Molecule Category	Free-form
EPA CompTox	DTXSID50977677

Keyword(s):

Natural Toxins ; Drinking Water Chemicals

Molecule Category

Free-form

EPA CompTox

DTXSID50977677


InChI Key	QSTHEUSPIBEICI-ORJSOOTCSA-N
Smiles	C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC
InChI	InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14-,16?,17?/m0/s1

InChI Key

QSTHEUSPIBEICI-ORJSOOTCSA-N

Smiles

C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])O)OC

InChI

InChI=1S/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11?,13-,14-,16?,17?/m0/s1

Property Name	Value
Molecular Formula	C16H27NO6
Molecular Weight	329.18
AlogP	0.34
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	6.0
Polar Surface Area	99.05
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C16H27NO6

Molecular Weight

329.18

AlogP

0.34

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

6.0

Polar Surface Area

99.05

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	6209-65-0
NORMAN SUSDAT
PubChem	5355258
ChemSpider	4511279.0

Resources

Reference

CAS NUMBER

6209-65-0

NORMAN SUSDAT

PubChem

5355258

ChemSpider

4511279.0

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

(7-HYDROXY-4-OXO-3,4,5,6,7,7A-HEXAHYDRO-4LAMBDA~5~-PYRROLIZIN-1-YL)METHYL 2-HYDROXY-2-(1-METHOXYETHYL)-3-METHYLBUTANOATE (HELIOTRINE N-OXIDE)

Structure

Physicochemical Descriptors

Cross References