EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	855F02C19L
EPA CompTox	DTXSID501317263

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

855F02C19L

EPA CompTox

DTXSID501317263


InChI Key	ATKYNAZQGVYHIB-CBBWQLFWSA-N
Smiles	c1ccc(cc1)[C@H](C(=O)O[C@H]2CC3NC(C2)CC3)CO
InChI	InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14+,15-/m1/s1

InChI Key

ATKYNAZQGVYHIB-CBBWQLFWSA-N

Smiles

c1ccc(cc1)[C@H](C(=O)O[C@H]2CC3NC(C2)CC3)CO

InChI

InChI=1S/C16H21NO3/c18-10-15(11-4-2-1-3-5-11)16(19)20-14-8-12-6-7-13(9-14)17-12/h1-5,12-15,17-18H,6-10H2/t12-,13+,14+,15-/m1/s1

Property Name	Value
Molecular Formula	C16H21NO3
Molecular Weight	275.15
AlogP	1.59
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	58.56
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C16H21NO3

Molecular Weight

275.15

AlogP

1.59

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

58.56

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	537-29-1
NORMAN SUSDAT
FDA SRS	855F02C19L
PubChem	12442861
ChemSpider	19969302.0

Resources

Reference

CAS NUMBER

537-29-1

NORMAN SUSDAT

FDA SRS

855F02C19L

PubChem

12442861

ChemSpider

19969302.0

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

NORHYOSCYAMINE

Structure

Physicochemical Descriptors

Cross References