EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	Z20HTT1027
EPA CompTox	DTXSID50226293

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

Z20HTT1027

EPA CompTox

DTXSID50226293


InChI Key	VTHLIEZHKMGTTK-LQDWTQKMSA-N
Smiles	[NH4+].CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O
InChI	InChI=1S/C16H18N2O4S.H3N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H3/t11-,12+,14-;/m1./s1

InChI Key

VTHLIEZHKMGTTK-LQDWTQKMSA-N

Smiles

[NH4+].CC1(C)S[C@@H]2[C@H](NC(=O)CC3=CC=CC=C3)C(=O)N2[C@H]1C([O-])=O

InChI

InChI=1S/C16H18N2O4S.H3N/c1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1H3/t11-,12+,14-;/m1./s1

Property Name	Value
Molecular Formula	C16H21N3O4S
Molecular Weight	351.13
AlogP	1.86
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	125.2
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C16H21N3O4S

Molecular Weight

351.13

AlogP

1.86

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

125.2

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	75333-20-9
NORMAN SUSDAT
FDA SRS	Z20HTT1027

Resources

Reference

CAS NUMBER

75333-20-9

NORMAN SUSDAT

FDA SRS

Z20HTT1027

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

PENICILLIN G AMMONIUM

Structure

Physicochemical Descriptors

Cross References