EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	G905IN29U4
EPA CompTox	DTXSID701037007

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

G905IN29U4

EPA CompTox

DTXSID701037007


InChI Key	RPMDQAYGQBREBS-LPHOPBHVSA-N
Smiles	CN1CC[C@@]2(O)[C@@H](C1)c3cccc(C)c3Oc4ccccc24
InChI	InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m0/s1

InChI Key

RPMDQAYGQBREBS-LPHOPBHVSA-N

Smiles

CN1CC[C@@]2(O)[C@@H](C1)c3cccc(C)c3Oc4ccccc24

InChI

InChI=1S/C19H21NO2/c1-13-6-5-7-14-16-12-20(2)11-10-19(16,21)15-8-3-4-9-17(15)22-18(13)14/h3-9,16,21H,10-12H2,1-2H3/t16-,19-/m0/s1

Property Name	Value
Molecular Formula	C19H21N1O2
Molecular Weight	295.16
AlogP	3.41
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	32.7
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H21N1O2

Molecular Weight

295.16

AlogP

3.41

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

32.7

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	135928-30-2
NORMAN SUSDAT
FDA SRS	G905IN29U4

Resources

Reference

CAS NUMBER

135928-30-2

NORMAN SUSDAT

FDA SRS

G905IN29U4

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

BELOXEPIN

Structure

Physicochemical Descriptors

Cross References