EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	CMS88KUW0G
EPA CompTox	DTXSID5048899

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

CMS88KUW0G

EPA CompTox

DTXSID5048899


InChI Key	SPCIYGNTAMCTRO-UHFFFAOYSA-N
Smiles	CN(C)CCc1c[nH]c2cccc(O)c12
InChI	InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

InChI Key

SPCIYGNTAMCTRO-UHFFFAOYSA-N

Smiles

CN(C)CCc1c[nH]c2cccc(O)c12

InChI

InChI=1S/C12H16N2O/c1-14(2)7-6-9-8-13-10-4-3-5-11(15)12(9)10/h3-5,8,13,15H,6-7H2,1-2H3

Property Name	Value
Molecular Formula	C12H16N2O1
Molecular Weight	204.13
AlogP	1.98
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	39.26
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C12H16N2O1

Molecular Weight

204.13

AlogP

1.98

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

39.26

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	520-53-6
NORMAN SUSDAT
FDA SRS	CMS88KUW0G
PubChem	4980
ChemSpider	4807.0

Resources

Reference

CAS NUMBER

520-53-6

NORMAN SUSDAT

FDA SRS

CMS88KUW0G

PubChem

4980

ChemSpider

4807.0

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

PSILOCIN

Structure

Physicochemical Descriptors

Cross References