EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1ZE0530JEJ
EPA CompTox	DTXSID80863478

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1ZE0530JEJ

EPA CompTox

DTXSID80863478


InChI Key	JWJCTZKFYGDABJ-UHFFFAOYSA-N
Smiles	CNCC(C1=CC(=C(C=C1)O)OC)O
InChI	InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

InChI Key

JWJCTZKFYGDABJ-UHFFFAOYSA-N

Smiles

CNCC(C1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C10H15NO3/c1-11-6-9(13)7-3-4-8(12)10(5-7)14-2/h3-5,9,11-13H,6H2,1-2H3

Property Name	Value
Molecular Formula	C10H15N1O3
Molecular Weight	197.11
AlogP	0.65
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	61.72
Heavy Atoms	14.0

Property Name

Value

Molecular Formula

C10H15N1O3

Molecular Weight

197.11

AlogP

0.65

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

61.72

Heavy Atoms

14.0

Resources	Reference
CAS NUMBER	5001-33-2
NORMAN SUSDAT
FDA SRS	1ZE0530JEJ
PubChem	21100
ChemSpider	19844.0

Resources

Reference

CAS NUMBER

5001-33-2

NORMAN SUSDAT

FDA SRS

1ZE0530JEJ

PubChem

21100

ChemSpider

19844.0

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

DL-METANEPHRINE

Structure

Physicochemical Descriptors

Cross References