EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Free-form
UNII	LVZ1VC61HB
EPA CompTox	DTXSID9022782

Keyword(s):

Human Neurotoxin

Molecule Category

Free-form

UNII

LVZ1VC61HB

EPA CompTox

DTXSID9022782


InChI Key	CZTQZXZIADLWOZ-CRAIPNDOSA-N
Smiles	[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12
InChI	InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

InChI Key

CZTQZXZIADLWOZ-CRAIPNDOSA-N

Smiles

[O-]C(=O)C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](NC(=O)Cc3cccs3)C(=O)N12

InChI

InChI=1S/C19H17N3O4S2/c23-14(9-13-5-4-8-27-13)20-15-17(24)22-16(19(25)26)12(11-28-18(15)22)10-21-6-2-1-3-7-21/h1-8,15,18H,9-11H2,(H-,20,23,25,26)/t15-,18-/m1/s1

Property Name	Value
Molecular Formula	C19H18N3O4S2
Molecular Weight	415.07
AlogP	0.52
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	96.91
Heavy Atoms	28.0

Property Name

Value

Molecular Formula

C19H18N3O4S2

Molecular Weight

415.07

AlogP

0.52

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

96.91

Heavy Atoms

28.0

Resources	Reference
CAS NUMBER	50-59-9
NORMAN SUSDAT
FDA SRS	LVZ1VC61HB
PubChem	5773
ChemSpider	5569.0

Resources

Reference

CAS NUMBER

50-59-9

NORMAN SUSDAT

FDA SRS

LVZ1VC61HB

PubChem

5773

ChemSpider

5569.0

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, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

CEPHALORIDINE

Structure

Physicochemical Descriptors

Cross References