EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
EPA CompTox	DTXSID301016605

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

EPA CompTox

DTXSID301016605


InChI Key	COHUFMBRBUPZPA-HPHFTHPTSA-N
Smiles	C/C=C/1CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O
InChI	InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

InChI Key

COHUFMBRBUPZPA-HPHFTHPTSA-N

Smiles

C/C=C/1CC(=C)[C@@](C(=O)OCC2=CC[N+]3([C@H]2[C@@H](CC3)OC1=O)[O-])(C)O

InChI

InChI=1S/C18H23NO6/c1-4-12-9-11(2)18(3,22)17(21)24-10-13-5-7-19(23)8-6-14(15(13)19)25-16(12)20/h4-5,14-15,22H,2,6-10H2,1,3H3/b12-4+/t14-,15-,18-,19?/m1/s1

Property Name	Value
Molecular Formula	C18H23NO6
Molecular Weight	349.15
AlogP	1.13
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Polar Surface Area	95.89
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C18H23NO6

Molecular Weight

349.15

AlogP

1.13

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Polar Surface Area

95.89

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	38710-26-8
NORMAN SUSDAT
PubChem	6442619
ChemSpider	29304933.0

Resources

Reference

CAS NUMBER

38710-26-8

NORMAN SUSDAT

PubChem

6442619

ChemSpider

29304933.0

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...

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Last update: Monday, 3 November 2025

SENECIPHYLLINE N-OXIDE

Structure

Physicochemical Descriptors

Cross References