EcoDrugPlus


Keyword(s):	Drinking Water Chemicals ; Persistent mobile and Toxic Substances
Molecule Category	Free-form
EPA CompTox	DTXSID6072421

Keyword(s):

Drinking Water Chemicals ; Persistent mobile and Toxic Substances

Molecule Category

Free-form

EPA CompTox

DTXSID6072421


InChI Key	XZXKMYOWHGSGAD-UHFFFAOYSA-N
Smiles	C[N+](Cc1ccccc1)CC(=O)c1cccc(O)c1
InChI	InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3/q+1

InChI Key

XZXKMYOWHGSGAD-UHFFFAOYSA-N

Smiles

C[N+](Cc1ccccc1)CC(=O)c1cccc(O)c1

InChI

InChI=1S/C16H17NO2/c1-17(11-13-6-3-2-4-7-13)12-16(19)14-8-5-9-15(18)10-14/h2-10,18H,11-12H2,1H3/q+1

Property Name	Value
Molecular Formula	C16H17NO2
Molecular Weight	255.13
AlogP	2.71
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	43.37
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H17NO2

Molecular Weight

255.13

AlogP

2.71

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

43.37

Heavy Atoms

19.0

Resources	Reference
CAS NUMBER	71786-67-9
NORMAN SUSDAT

Resources

Reference

CAS NUMBER

71786-67-9

NORMAN SUSDAT

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

ETHANONE, 1-(3-HYDROXYPHENYL)-2-[METHYL(PHENYLMETHYL)AMINO]-, HYDROCHLORIDE

Structure

Physicochemical Descriptors

Cross References