EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1MSD6OV23M
EPA CompTox	DTXSID7066691

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1MSD6OV23M

EPA CompTox

DTXSID7066691


InChI Key	SMZFAZCVXCKGAC-UHFFFAOYSA-N
Smiles	Cc1cc(CN2CCCCC2)c(O)cc1
InChI	InChI=1S/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3

InChI Key

SMZFAZCVXCKGAC-UHFFFAOYSA-N

Smiles

Cc1cc(CN2CCCCC2)c(O)cc1

InChI

InChI=1S/C13H19NO/c1-11-5-6-13(15)12(9-11)10-14-7-3-2-4-8-14/h5-6,9,15H,2-4,7-8,10H2,1H3

Property Name	Value
Molecular Formula	C13H19N1O1
Molecular Weight	205.15
AlogP	2.69
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	23.47
Heavy Atoms	15.0

Property Name

Value

Molecular Formula

C13H19N1O1

Molecular Weight

205.15

AlogP

2.69

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

23.47

Heavy Atoms

15.0

Resources	Reference
CAS NUMBER	21236-74-8
NORMAN SUSDAT
FDA SRS	1MSD6OV23M
PubChem	88833
ChemSpider	80156.0

Resources

Reference

CAS NUMBER

21236-74-8

NORMAN SUSDAT

FDA SRS

1MSD6OV23M

PubChem

88833

ChemSpider

80156.0

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...

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Last update: Monday, 3 November 2025

PHENOL, 4-METHYL-2-(1-PIPERIDINYLMETHYL)-

Structure

Physicochemical Descriptors

Cross References