EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	NQB3LZ5J98

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

NQB3LZ5J98


InChI Key	WNPNNLQNNJQYFA-HQWYAZORSA-N
Smiles	O[C@H]([C@@H](O)C(O)=O)C(O)=O.NC[C@@H](O)C1=CC(O)=C(O)C=C1
InChI	InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m11/s1

InChI Key

WNPNNLQNNJQYFA-HQWYAZORSA-N

Smiles

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

InChI

InChI=1S/C8H11NO3.C4H6O6/c9-4-8(12)5-1-2-6(10)7(11)3-5;5-1(3(7)8)2(6)4(9)10/h1-3,8,10-12H,4,9H2;1-2,5-6H,(H,7,8)(H,9,10)/t8-;1-,2-/m11/s1

Property Name	Value
Molecular Formula	C12H17NO9
Molecular Weight	319.09
AlogP	-2.03
Hydrogen Bond Acceptor	8.0
Hydrogen Bond Donor	8.0
Number of Rotational Bond	5.0
Polar Surface Area	201.77
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C12H17NO9

Molecular Weight

319.09

AlogP

-2.03

Hydrogen Bond Acceptor

8.0

Hydrogen Bond Donor

8.0

Number of Rotational Bond

5.0

Polar Surface Area

201.77

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	636-88-4
NORMAN SUSDAT
FDA SRS	NQB3LZ5J98

Resources

Reference

CAS NUMBER

636-88-4

NORMAN SUSDAT

FDA SRS

NQB3LZ5J98

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

D-NORADRENALINE BITARTRATE

Structure

Physicochemical Descriptors

Cross References