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Details

Stereochemistry ABSOLUTE
Molecular Formula C17H21NO4
Molecular Weight 303.3529
Optical Activity UNSPECIFIED
Defined Stereocenters 4 / 4
E/Z Centers 0
Charge 0

SHOW SMILES / InChI
Structure of COCAINE

SMILES

COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1OC(=O)C3=CC=CC=C3)N2C

InChI

InChIKey=ZPUCINDJVBIVPJ-LJISPDSOSA-N
InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

HIDE SMILES / InChI
Molecular Formula C17H21NO4
Molecular Weight 303.3529
Charge 0
Count
Stereochemistry ABSOLUTE
Additional Stereochemistry No
Defined Stereocenters 4 / 4
E/Z Centers 0
Optical Activity UNSPECIFIED

Approval Year

Unknown
86413
Substance Class Chemical
Created
by admin
on Fri Dec 15 15:15:05 UTC 2023
Edited
by admin
on Fri Dec 15 15:15:05 UTC 2023
Record UNII
I5Y540LHVR
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
COCAINE
HSDB   MART.   MI   USP   VANDF   WHO-DD  
Common Name English
Cocaine [WHO-DD]
Common Name English
COCAINE [VANDF]
Common Name English
RX-0041
Code English
RX0041
Code English
(R)-(-)-COCAINE
Common Name English
COCAINE [MI]
Common Name English
COCAINUM [HPUS]
Common Name English
8-AZABICYCLO(3.2.1)OCTANE-2-CARBOXYLIC ACID, 3-(BENZOYLOXY)-8-METHYL-, METHYL ESTER, (1R-(EXO,EXO))-
Common Name English
METHYL (1R,2R,3S,5S)-3-(BENZOYLOXY)-8-METHYL-8-AZABICYCLO(3.2.1) OCTANE-2-CARBOXYLATE
Systematic Name English
NEUROCAINE
Common Name English
METHYL 3B-HYDROXY-1.ALPHA.H,5.ALPHA.H-TROPANE-2.BETA.-CARBOXYLATE BENZOATE (ESTER)
Common Name English
3.BETA.-HYDROXY-2.BETA.-TROPANECARBOXYLIC ACID METHYL ESTER BENZOATE (ESTER)
Common Name English
COCAINUM
HPUS  
Common Name English
COCAINE [MART.]
Common Name English
ECGONINE METHYL ESTER BENZOATE (ESTER)
Common Name English
BENZOYLMETHYLECGONINE
Common Name English
COCAINE [HSDB]
Common Name English
IDS-NC-004
Code English
COCAINE [USP MONOGRAPH]
Common Name English
Classification Tree Code System Code
WHO-ATC R02AD03
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
WHO-ATC S02DA02
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
WHO-VATC QS02DA02
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
WHO-VATC QN01BC01
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
YELLOW LIST NC 004
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
NCI_THESAURUS C47795
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
WHO-ATC S01HA01
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
WHO-VATC QR02AD03
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
WHO-VATC QS01HA01
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
DEA NO. 9041
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
WHO-ATC N01BC01
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
CFR 21 CFR 862.3250
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
Code System Code Type Description
LACTMED
Cocaine
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
MESH
D003042
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
CHEBI
60056
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
IUPHAR
2286
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
FDA UNII
I5Y540LHVR
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
CHEBI
27958
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
EVMPD
SUB13416MIG
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
NCI_THESAURUS
C80153
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
MERCK INDEX
m3710
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY Merck Index
ECHA (EC/EINECS)
200-032-7
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
DRUG CENTRAL
723
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
ChEMBL
CHEMBL370805
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
WIKIPEDIA
COCAINE
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
DAILYMED
I5Y540LHVR
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
HSDB
6469
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
DRUG BANK
DB00907
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
CAS
50-36-2
Created by admin on Fri Dec 15 15:15:05 UTC 2023 , Edited by admin on Fri Dec 15 15:15:05 UTC 2023
PRIMARY
EPA CompTox
DTXSID2038443
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
PUBCHEM
446220
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
SMS_ID
100000079767
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY
RXCUI
2653
Created by admin on Fri Dec 15 15:15:06 UTC 2023 , Edited by admin on Fri Dec 15 15:15:06 UTC 2023
PRIMARY RxNorm
Related Record Type Details
Structure of COCAINE HYDROBROMIDE
PARENT -> SALT/SOLVATE
COCAINE ESTERASE (RBP-8000)
INHIBITOR -> TARGET
OCT-3
TRANSPORTER -> INHIBITOR
COCAINE ESTERASE (RBP-8000)
METABOLIC ENZYME -> SUBSTRATE
Structure of COCAINE SULFATE
PARENT -> SALT/SOLVATE
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Structure of COCAINE HYDROCHLORIDE
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Structure of COCAINE BORATE
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Structure of COCAINE C-11
LABELED -> NON-LABELED
Structure of COCAINE HYDROBROMIDE
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Structure of COCAINE HYDRIODIDE
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Structure of COCAINE CITRATE
SALT/SOLVATE -> PARENT
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
OCT-2
TRANSPORTER -> INHIBITOR
OCT-1
TRANSPORTER -> INHIBITOR
Structure of COCAINE NITRATE DIHYDRATE
PARENT -> SALT/SOLVATE
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT)
Related Record Type Details
Structure of 2'-HYDROXYCOCAINE
METABOLITE ACTIVE -> PARENT
Structure of BENZOYLECGONINE
PARENT -> METABOLITE
APPROXIMATE PURE ANHYDROUS DRUG CONTENT (IN PERCENT) Cocaine is a methyl ester of benzoylecgonine (an alkaloid found in coca leaves or prepared by synthesis from ecgonine). as per INCB
Structure of ECGONINE METHYL ESTER
METABOLITE -> PARENT
Structure of COCAETHYLENE
METABOLITE -> PARENT
Structure of Anhydroecgonine ethyl ester
METABOLITE -> PARENT
Seen when cocaine use is combined with alcohol
Structure of M-HYDROXYCOCAINE
METABOLITE -> PARENT
URINE
Structure of BENZOYLPROPYLESTER ECGONINE
METABOLITE -> PARENT
URINE
Structure of P-HYDROXYCOCAINE
METABOLITE -> PARENT
URINE
Related Record Type Details
Structure of COCAINE
ACTIVE MOIETY
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