EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	S6I030E0DA
EPA CompTox	DTXSID2023486

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

S6I030E0DA

EPA CompTox

DTXSID2023486


InChI Key	XSWHNYGMWWVAIE-UHFFFAOYSA-N
Smiles	c1ccc(cc1)C(c2ccccc2)(C3CCCCN3)O
InChI	InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2

InChI Key

XSWHNYGMWWVAIE-UHFFFAOYSA-N

Smiles

c1ccc(cc1)C(c2ccccc2)(C3CCCCN3)O

InChI

InChI=1S/C18H21NO/c20-18(15-9-3-1-4-10-15,16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-6,9-12,17,19-20H,7-8,13-14H2

Property Name	Value
Molecular Formula	C18H21N1O1
Molecular Weight	267.16
AlogP	3.06
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	3.0
Polar Surface Area	32.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H21N1O1

Molecular Weight

267.16

AlogP

3.06

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

3.0

Polar Surface Area

32.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	467-60-7
NORMAN SUSDAT
FDA SRS	S6I030E0DA
PubChem	10083
ChemSpider	9681.0

Resources

Reference

CAS NUMBER

467-60-7

NORMAN SUSDAT

FDA SRS

S6I030E0DA

PubChem

10083

ChemSpider

9681.0

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

PIPRADROL

Structure

Physicochemical Descriptors

Cross References