EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3V721R4XYY

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3V721R4XYY


InChI Key	IAKOCPCZBRUQBM-ANPZCEIESA-N
Smiles	CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4(C)S[C@@H]5[C@H](NC(=O)Cc6ccccc6)C(=O)N5[C@H]4C(=O)O.C7NC(CNC7c8ccccc8)c9ccccc9
InChI	InChI=1/2C16H18N2O4S.C16H18N2/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;1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14/h23-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,15-18H,11-12H2

InChI Key

IAKOCPCZBRUQBM-ANPZCEIESA-N

Smiles

CC1(C)S[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O.CC4(C)S[C@@H]5[C@H](NC(=O)Cc6ccccc6)C(=O)N5[C@H]4C(=O)O.C7NC(CNC7c8ccccc8)c9ccccc9

InChI

InChI=1/2C16H18N2O4S.C16H18N2/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;1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14/h2*3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22);1-10,15-18H,11-12H2

Property Name	Value
Molecular Formula	C48H54N6O8S2
Molecular Weight	906.34
AlogP	6.06
Hydrogen Bond Acceptor	10.0
Hydrogen Bond Donor	6.0
Number of Rotational Bond	10.0
Polar Surface Area	204.46
Heavy Atoms	64.0

Property Name

Value

Molecular Formula

C48H54N6O8S2

Molecular Weight

906.34

AlogP

6.06

Hydrogen Bond Acceptor

10.0

Hydrogen Bond Donor

6.0

Number of Rotational Bond

10.0

Polar Surface Area

204.46

Heavy Atoms

64.0

Resources	Reference
CAS NUMBER	7009-88-3
NORMAN SUSDAT
FDA SRS	3V721R4XYY

Resources

Reference

CAS NUMBER

7009-88-3

NORMAN SUSDAT

FDA SRS

3V721R4XYY

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

PHENYRACILLIN

Structure

Physicochemical Descriptors

Cross References