EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	6M7CVQ8PF8
EPA CompTox	DTXSID6020721

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

6M7CVQ8PF8

EPA CompTox

DTXSID6020721


InChI Key	LIAWQASKBFCRNR-UHFFFAOYSA-N
Smiles	CCOc1ccc(NC(=O)CC(C)O)cc1
InChI	InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

InChI Key

LIAWQASKBFCRNR-UHFFFAOYSA-N

Smiles

CCOc1ccc(NC(=O)CC(C)O)cc1

InChI

InChI=1S/C12H17NO3/c1-3-16-11-6-4-10(5-7-11)13-12(15)8-9(2)14/h4-7,9,14H,3,8H2,1-2H3,(H,13,15)

Property Name	Value
Molecular Formula	C12H17N1O3
Molecular Weight	223.12
AlogP	1.79
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	5.0
Polar Surface Area	58.56
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17N1O3

Molecular Weight

223.12

AlogP

1.79

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

5.0

Polar Surface Area

58.56

Heavy Atoms

16.0

Resources	Reference
CAS NUMBER	1083-57-4
NORMAN SUSDAT
FDA SRS	6M7CVQ8PF8
PubChem	14130
ChemSpider	13507.0

Resources

Reference

CAS NUMBER

1083-57-4

NORMAN SUSDAT

FDA SRS

6M7CVQ8PF8

PubChem

14130

ChemSpider

13507.0

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

3-HYDROXY-4-BUTYROPHENETIDIDE

Structure

Physicochemical Descriptors

Cross References