EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	JJ4LB8KM8O
EPA CompTox	DTXSID1057741

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

JJ4LB8KM8O

EPA CompTox

DTXSID1057741


InChI Key	UVSDNCAZVSQJQA-UHFFFAOYSA-N
Smiles	CCc1cccc2c(CCO)c[nH]c12
InChI	InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3

InChI Key

UVSDNCAZVSQJQA-UHFFFAOYSA-N

Smiles

CCc1cccc2c(CCO)c[nH]c12

InChI

InChI=1S/C12H15NO/c1-2-9-4-3-5-11-10(6-7-14)8-13-12(9)11/h3-5,8,13-14H,2,6-7H2,1H3

Property Name	Value
Molecular Formula	C12H15N1O1
Molecular Weight	189.12
AlogP	2.27
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	36.02
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C12H15N1O1

Molecular Weight

189.12

AlogP

2.27

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

36.02

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	41340-36-7
NORMAN SUSDAT
FDA SRS	JJ4LB8KM8O
PubChem	198231
ChemSpider	171573.0

Resources

Reference

CAS NUMBER

41340-36-7

NORMAN SUSDAT

FDA SRS

JJ4LB8KM8O

PubChem

198231

ChemSpider

171573.0

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

7-ETHYLTRYPTOPHOL

Structure

Physicochemical Descriptors

Cross References