EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	98HS077RUP
EPA CompTox	DTXSID80868963

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

98HS077RUP

EPA CompTox

DTXSID80868963


InChI Key	LAWLHMWODZUZJH-UHFFFAOYSA-N
Smiles	COCCc1ccc(OCC(O)C(C)(C)N)cc1
InChI	InChI=1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3

InChI Key

LAWLHMWODZUZJH-UHFFFAOYSA-N

Smiles

COCCc1ccc(OCC(O)C(C)(C)N)cc1

InChI

InChI=1S/C14H23NO3/c1-14(2,15)13(16)10-18-12-6-4-11(5-7-12)8-9-17-3/h4-7,13,16H,8-10,15H2,1-3H3

Property Name	Value
Molecular Formula	C14H23N1O3
Molecular Weight	253.17
AlogP	1.35
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	7.0
Polar Surface Area	64.71
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C14H23N1O3

Molecular Weight

253.17

AlogP

1.35

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

7.0

Polar Surface Area

64.71

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	87129-71-3
NORMAN SUSDAT
FDA SRS	98HS077RUP

Resources

Reference

CAS NUMBER

87129-71-3

NORMAN SUSDAT

FDA SRS

98HS077RUP

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

ARNOLOL

Structure

Physicochemical Descriptors

Cross References