EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W1J43H2B3K
EPA CompTox	DTXSID90196941

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W1J43H2B3K

EPA CompTox

DTXSID90196941


InChI Key	WTJBNMUWRKPFRS-UHFFFAOYSA-N
Smiles	CCOC(=O)C1(CCN(C)CC1)c1cc(O)ccc1
InChI	InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

InChI Key

WTJBNMUWRKPFRS-UHFFFAOYSA-N

Smiles

CCOC(=O)C1(CCN(C)CC1)c1cc(O)ccc1

InChI

InChI=1S/C15H21NO3/c1-3-19-14(18)15(7-9-16(2)10-8-15)12-5-4-6-13(17)11-12/h4-6,11,17H,3,7-10H2,1-2H3

Property Name	Value
Molecular Formula	C15H21N1O3
Molecular Weight	263.15
AlogP	1.92
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	49.77
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C15H21N1O3

Molecular Weight

263.15

AlogP

1.92

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

49.77

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	468-56-4
NORMAN SUSDAT
FDA SRS	W1J43H2B3K
PubChem	61120
ChemSpider	55068.0

Resources

Reference

CAS NUMBER

468-56-4

NORMAN SUSDAT

FDA SRS

W1J43H2B3K

PubChem

61120

ChemSpider

55068.0

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

HYDROXYPETHIDINE

Structure

Physicochemical Descriptors

Cross References