EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	0A31347TZK
EPA CompTox	DTXSID0048894

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

0A31347TZK

EPA CompTox

DTXSID0048894


InChI Key	VTTONGPRPXSUTJ-UHFFFAOYSA-N
Smiles	CN(C)CCc1c[nH]c2ccc(O)cc12
InChI	InChI=1S/C12H16N2O/c1-14(2)6-5-9-8-13-12-4-3-10(15)7-11(9)12/h3-4,7-8,13,15H,5-6H2,1-2H3

InChI Key

VTTONGPRPXSUTJ-UHFFFAOYSA-N

Smiles

CN(C)CCc1c[nH]c2ccc(O)cc12

InChI

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

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	487-93-4
NORMAN SUSDAT
FDA SRS	0A31347TZK
PubChem	10257
ChemSpider	9839.0

Resources

Reference

CAS NUMBER

487-93-4

NORMAN SUSDAT

FDA SRS

0A31347TZK

PubChem

10257

ChemSpider

9839.0

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, 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

BUFOTENINE

Structure

Physicochemical Descriptors

Cross References