EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	XD54MPV6VQ
EPA CompTox	DTXSID901023593

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

XD54MPV6VQ

EPA CompTox

DTXSID901023593


InChI Key	VTVQHYQGTTVKDE-CCUKBNNFSA-N
Smiles	OC=1C=CC=2NC3=C(C2C1)CC4N5CC(=CC)C(CC35)C4CO
InChI	InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1

InChI Key

VTVQHYQGTTVKDE-CCUKBNNFSA-N

Smiles

OC=1C=CC=2NC3=C(C2C1)CC4N5CC(=CC)C(CC35)C4CO

InChI

InChI=1S/C19H22N2O2/c1-2-10-8-21-17-7-14-13-5-11(23)3-4-16(13)20-19(14)18(21)6-12(10)15(17)9-22/h2-5,12,15,17-18,20,22-23H,6-9H2,1H3/b10-2-/t12-,15+,17-,18-/m0/s1

Property Name	Value
Molecular Formula	C19H22N2O2
Molecular Weight	310.17
AlogP	2.73
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	1.0
Polar Surface Area	59.49
Heavy Atoms	23.0

Property Name

Value

Molecular Formula

C19H22N2O2

Molecular Weight

310.17

AlogP

2.73

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

1.0

Polar Surface Area

59.49

Heavy Atoms

23.0

Resources	Reference
CAS NUMBER	482-68-8
NORMAN SUSDAT
FDA SRS	XD54MPV6VQ
PubChem	20055020

Resources

Reference

CAS NUMBER

482-68-8

NORMAN SUSDAT

FDA SRS

XD54MPV6VQ

PubChem

20055020

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

SARPAGAN-10,17-DIOL

Structure

Physicochemical Descriptors

Cross References