EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
UNII	PH006XJI3D
EPA CompTox	DTXSID20208400

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

UNII

PH006XJI3D

EPA CompTox

DTXSID20208400


InChI Key	LSBUIZREQYVRSY-CYJZLJNKSA-N
Smiles	Cl.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O
InChI	InChI=1S/C16H17N3O4S.ClH/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H/t10-,11-,15-;/m1./s1

InChI Key

LSBUIZREQYVRSY-CYJZLJNKSA-N

Smiles

Cl.CC1=C(N2[C@H](SC1)[C@H](NC(=O)[C@H](N)C1=CC=CC=C1)C2=O)C(O)=O

InChI

InChI=1S/C16H17N3O4S.ClH/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23);1H/t10-,11-,15-;/m1./s1

Property Name	Value
Molecular Formula	C16H18ClN3O4S
Molecular Weight	383.07
AlogP	1.71
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	4.0
Polar Surface Area	116.22
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C16H18ClN3O4S

Molecular Weight

383.07

AlogP

1.71

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

4.0

Polar Surface Area

116.22

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	59695-59-9
NORMAN SUSDAT
FDA SRS	PH006XJI3D

Resources

Reference

CAS NUMBER

59695-59-9

NORMAN SUSDAT

FDA SRS

PH006XJI3D

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

CEPHALEXIN HYDROCHLORIDE ANHYDROUS

Structure

Physicochemical Descriptors

Cross References