EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
EPA CompTox	DTXSID10916587

Keyword(s):

Human Metabolites

Molecule Category

Free-form

EPA CompTox

DTXSID10916587


InChI Key	XQJOQBSYNVJACP-UHFFFAOYSA-N
Smiles	OCCCC1NCCC=2C=3C=CC=CC3NC21
InChI	InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2

InChI Key

XQJOQBSYNVJACP-UHFFFAOYSA-N

Smiles

OCCCC1NCCC=2C=3C=CC=CC3NC21

InChI

InChI=1/C14H18N2O/c17-9-3-6-13-14-11(7-8-15-13)10-4-1-2-5-12(10)16-14/h1-2,4-5,13,15-17H,3,6-9H2

Property Name	Value
Molecular Formula	C14H18N2O
Molecular Weight	230.14
AlogP	2.13
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	3.0
Polar Surface Area	48.05
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C14H18N2O

Molecular Weight

230.14

AlogP

2.13

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

3.0

Polar Surface Area

48.05

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	94071-15-5
NORMAN SUSDAT
PubChem	150376

Resources

Reference

CAS NUMBER

94071-15-5

NORMAN SUSDAT

PubChem

150376

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

2,3,4,9-TETRAHYDRO-1H-PYRIDO[3,4-B]INDOLE-1-PROPANOL

Structure

Physicochemical Descriptors

Cross References