EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	M1NJX34RVJ
EPA CompTox	DTXSID80242845

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

M1NJX34RVJ

EPA CompTox

DTXSID80242845


InChI Key	CEBXQLPKMNOIHN-FVGYRXGTSA-N
Smiles	CC(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1
InChI	InChI=1S/C9H13NO3.C2H4O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(3)4/h2-4,9-13H,5H2,1H3;1H3,(H,3,4)/t9-;/m0./s1

InChI Key

CEBXQLPKMNOIHN-FVGYRXGTSA-N

Smiles

CC(O)=O.CNC[C@H](O)C1=CC(O)=C(O)C=C1

InChI

InChI=1S/C9H13NO3.C2H4O2/c1-10-5-9(13)6-2-3-7(11)8(12)4-6;1-2(3)4/h2-4,9-13H,5H2,1H3;1H3,(H,3,4)/t9-;/m0./s1

Property Name	Value
Molecular Formula	C11H17NO5
Molecular Weight	243.11
AlogP	0.44
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	5.0
Number of Rotational Bond	3.0
Polar Surface Area	110.02
Heavy Atoms	17.0

Property Name

Value

Molecular Formula

C11H17NO5

Molecular Weight

243.11

AlogP

0.44

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

5.0

Number of Rotational Bond

3.0

Polar Surface Area

110.02

Heavy Atoms

17.0

Resources	Reference
CAS NUMBER	97289-42-4
NORMAN SUSDAT
FDA SRS	M1NJX34RVJ

Resources

Reference

CAS NUMBER

97289-42-4

NORMAN SUSDAT

FDA SRS

M1NJX34RVJ

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

EPINEPHRINE ACETATE

Structure

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