EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	L2V8911157
EPA CompTox	DTXSID0045965

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

L2V8911157

EPA CompTox

DTXSID0045965


InChI Key	NSBRKSWSLRQPJW-VYXDICFBSA-N
Smiles	CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12
InChI	InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,22+/m0/s1

InChI Key

NSBRKSWSLRQPJW-VYXDICFBSA-N

Smiles

CCOC(=O)O[C@@H]([C@@H]1C[C@H]2CCN1C[C@@H]2C=C)c1ccnc2ccc(OC)cc12

InChI

InChI=1S/C23H28N2O4/c1-4-15-14-25-11-9-16(15)12-21(25)22(29-23(26)28-5-2)18-8-10-24-20-7-6-17(27-3)13-19(18)20/h4,6-8,10,13,15-16,21-22H,1,5,9,11-12,14H2,2-3H3/t15-,16+,21-,22+/m0/s1

Property Name	Value
Molecular Formula	C23H28N2O4
Molecular Weight	396.2
AlogP	4.35
Hydrogen Bond Acceptor	6.0
Number of Rotational Bond	6.0
Polar Surface Area	60.89
Heavy Atoms	29.0

Property Name

Value

Molecular Formula

C23H28N2O4

Molecular Weight

396.2

AlogP

4.35

Hydrogen Bond Acceptor

6.0

Number of Rotational Bond

6.0

Polar Surface Area

60.89

Heavy Atoms

29.0

Resources	Reference
CAS NUMBER	83-75-0
NORMAN SUSDAT
FDA SRS	L2V8911157
PubChem	6757
ChemSpider	6499.0

Resources

Reference

CAS NUMBER

83-75-0

NORMAN SUSDAT

FDA SRS

L2V8911157

PubChem

6757

ChemSpider

6499.0

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

QUININE ETHYL CARBONATE

Structure

Physicochemical Descriptors

Cross References