EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Natural Toxins
Molecule Category	Free-form
UNII	4QJL8OX71Z
EPA CompTox	DTXSID60904151

Keyword(s):

Drinking Water Chemicals ; Natural Toxins

Molecule Category

Free-form

UNII

4QJL8OX71Z

EPA CompTox

DTXSID60904151


InChI Key	GRTOGORTSDXSFK-XJTZBENFSA-N
Smiles	COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12
InChI	InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

InChI Key

GRTOGORTSDXSFK-XJTZBENFSA-N

Smiles

COC(=O)C1=CO[C@@H](C)[C@H]2CN3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]12

InChI

InChI=1S/C21H24N2O3/c1-12-16-10-23-8-7-14-13-5-3-4-6-18(13)22-20(14)19(23)9-15(16)17(11-26-12)21(24)25-2/h3-6,11-12,15-16,19,22H,7-10H2,1-2H3/t12-,15-,16+,19-/m0/s1

Property Name	Value
Molecular Formula	C21H24N2O3
Molecular Weight	352.18
AlogP	3.18
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	54.56
Heavy Atoms	26.0

Property Name

Value

Molecular Formula

C21H24N2O3

Molecular Weight

352.18

AlogP

3.18

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

54.56

Heavy Atoms

26.0

Resources	Reference
CAS NUMBER	483-04-5
NORMAN SUSDAT
FDA SRS	4QJL8OX71Z
PubChem	441975
ChemSpider	390541.0

Resources

Reference

CAS NUMBER

483-04-5

NORMAN SUSDAT

FDA SRS

4QJL8OX71Z

PubChem

441975

ChemSpider

390541.0

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

RAUBASINE

Structure

Physicochemical Descriptors

Cross References