EcoDrugPlus


Keyword(s):	Natural Toxins
Molecule Category	Free-form
UNII	4RKP5CSA1O

Keyword(s):

Natural Toxins

Molecule Category

Free-form

UNII

4RKP5CSA1O


InChI Key	WTQYWNWRJNXDEG-AQBKWJQSSA-N
Smiles	CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3
InChI	InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1

InChI Key

WTQYWNWRJNXDEG-AQBKWJQSSA-N

Smiles

CN1C2C[C@@H](CC1[C@H](C2)O)OC(=O)[C@@H](CO)C3=CC=CC=C3

InChI

InChI=1S/C17H23NO4/c1-18-12-7-13(9-15(18)16(20)8-12)22-17(21)14(10-19)11-5-3-2-4-6-11/h2-6,12-16,19-20H,7-10H2,1H3/t12?,13-,14+,15-,16-/m0/s1

Property Name	Value
Molecular Formula	C17H23NO4
Molecular Weight	305.16
AlogP	0.9
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	70.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C17H23NO4

Molecular Weight

305.16

AlogP

0.9

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

70.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	55449-49-5
NORMAN SUSDAT
FDA SRS	4RKP5CSA1O
PubChem	442993
ChemSpider	391296.0

Resources

Reference

CAS NUMBER

55449-49-5

NORMAN SUSDAT

FDA SRS

4RKP5CSA1O

PubChem

442993

ChemSpider

391296.0

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

ANISODAMINE HYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References