EcoDrugPlus


Keyword(s):	Human Neurotoxin
Molecule Category	Salt-form
EPA CompTox	DTXSID2047804

Keyword(s):

Human Neurotoxin

Molecule Category

Salt-form

EPA CompTox

DTXSID2047804


InChI Key	BVGLIYRKPOITBQ-ANPZCEIESA-N
Smiles	C(CNCc1ccccc1)NCc1ccccc1.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O
InChI	InChI=1S/2C16H18N2O4S.C16H20N2/c21-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h23-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1

InChI Key

BVGLIYRKPOITBQ-ANPZCEIESA-N

Smiles

C(CNCc1ccccc1)NCc1ccccc1.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O.CC1(C)SC2C(NC(=O)Cc3ccccc3)C(=O)N2C1C(O)=O

InChI

InChI=1S/2C16H18N2O4S.C16H20N2/c2*1-16(2)12(15(21)22)18-13(20)11(14(18)23-16)17-10(19)8-9-6-4-3-5-7-9;1-3-7-15(8-4-1)13-17-11-12-18-14-16-9-5-2-6-10-16/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,17-18H,11-14H2/t2*11-,12+,14-;/m11./s1

Property Name	Value
Molecular Formula	C48H56N6O8S2
Molecular Weight	908.36
AlogP	5.97
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	15.0
Polar Surface Area	204.46
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C48H56N6O8S2

Molecular Weight

908.36

AlogP

5.97

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

15.0

Polar Surface Area

204.46

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	1538-09-6
NORMAN SUSDAT
PubChem	14498
ChemSpider	25137901.0

Resources

Reference

CAS NUMBER

1538-09-6

NORMAN SUSDAT

PubChem

14498

ChemSpider

25137901.0

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

BENZATHINE PENICILLIN G

Structure

Physicochemical Descriptors

Cross References